Authors: Acelas N.Y., Flórez E.

Superior Title: Journal of Physics: Conference Series

Subject Terms: Adsorption, Chemicals removal (water treatment), Computation theory, Density functional theory, Engineering research, Environmental Protection Agency, Gibbs free energy, Hydraulic servomechanisms, Iron oxides, pH effects, Potable water, Adsorption energies, Bidentate complexes, Density functional theory studies, Drinking water standards, Environmental transport, Industrial wastewaters, Molecular geometries, Solid/liquid interfaces, Chromium compounds

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071067978&doi=10.1088%2f1742-6596%2f1247%2f1%2f012051&partnerID=40&md5=a02e925f250c431fde570bfcfef245b8; 1247; Mamun, A.A., Morita, M., Matsuoka, M., Tokoro, C., Sorption mechanisms of chromate with coprecipitated ferrihydrite in aqueous solution (2017) J. Hazard. Mater., 334, pp. 142-149; Sari, T.K., Takahashi, F., Jin, J., Zein, R., Munaf, E., Electrochemical Determination of Chromium(VI) in River Water with Gold Nanoparticles-Graphene Nanocomposites Modified Electrodes (2018) Anal. Sci., 34 (2), pp. 155-160; Agency, U.S.E.P., Edition of the Drinking Water Standards and Health Advisories Tables (2018) United States Environmental Protection Agency: Washington, DC, USA; Johnston, C.P., Chrysochoou, M., Mechanisms of chromate adsorption on hematite (2014) Geochim. Cosmochim. Acta, 138, pp. 146-157; Zhou, L., Zhang, G., Wang, M., Wang, D., Cai, D., Wu, Z., Efficient removal of hexavalent chromium from water and soil using magnetic ceramsite coated by functionalized nano carbon spheres (2018) Chem. Eng. J., 334, pp. 400-409; Sharma, A., Thakur, K.K., Mehta, P., Pathania, D., Efficient adsorption of chlorpheniramine and hexavalent chromium (Cr(VI)) from water system using agronomic waste material (2018) Sustainable Chem. Pharm., 9, pp. 1-11; Acelas, N.Y., Hadad, C., Restrepo, A., Ibarguen, C., Flórez, E., Adsorption of Nitrate and Bicarbonate on Fe-(Hydr)oxide (2017) Inor. Chem., 56 (9), pp. 5455-5464; Burakov, A.E., Galunin, E.V., Burakova, I.V., Kucherova, A.E., Agarwal, S., Tkachev, A.G., Gupta, V.K., Adsorption of heavy metals on conventional and nanostructured materials for wastewater treatment purposes: A review (2018) Ecotoxicol. Environ. Saf., 148, pp. 702-712; Vilardi, G., Ochando-Pulido, J.M., Verdone, N., Stoller, M., Di Palma, L., On the removal of hexavalent chromium by olive stones coated by iron-based nanoparticles: Equilibrium study and chromium recovery (2018) J. Cleaner Prod., 190, pp. 200-210; Jin, X., Liu, Y., Tan, J., Owens, G., Chen, Z., Removal of Cr(VI) from aqueous solutions via reduction and absorption by green synthesized iron nanoparticles (2018) J. Cleaner Prod., 176, pp. 929-936; Acelas, N.Y., Martin, B.D., López, D., Jefferson, B., Selective removal of phosphate from wastewater using hydrated metal oxides dispersed within anionic exchange media (2015) Chemosphere, 119, pp. 1353-1360; Acelas, N.Y., Flórez, E., Theoretical study of phosphate adsorption from wastewater using Al-(hydr)oxide (2017) Desalin. Water Treat, 60, pp. 88-105; Castro, L., Blázquez, M.L., González, F., Muñoz, J.A., Ballester, A., Heavy metal adsorption using biogenic iron compounds (2018) Hydrometallurgy, 179, pp. 44-51; Johnston, C.P., Chrysochoou, M., Mechanisms of chromate adsorption on boehmite (2015) J. Hazard. Mater., 281, pp. 56-63; Vilela, P.B., Dalalibera, A., Duminelli, E.C., Becegato, V.A., Paulino, A.T., Adsorption and removal of chromium (VI) contained in aqueous solutions using a chitosan-based hydrogel (2018) Environ Sci Pollut Res Int, pp. 1-9; Derdour, K., Bouchelta, C., Khorief Naser-Eddine, A., Medjram, M.S., Magri, P., Removal of Cr(VI) from aqueous solutions by using activated carbon supported iron catalysts as efficient adsorbents (2018) World Journal of Engineering, 15, pp. 3-13; Johnston, C.P., Chrysochoou, M., Investigation of Chromate Coordination on Ferrihydrite by in Situ ATR-FTIR Spectroscopy and Theoretical Frequency Calculations (2012) Environ. Sci. Technol, 46 (11), pp. 5851-5858; Adamescu, A., Hamilton, I.P., Al-Abadleh, H.A., Density Functional Theory Calculations on the Complexation of p-Arsanilic Acid with Hydrated Iron Oxide Clusters: Structures, Reaction Energies, and Transition States (2014) J. Phys. Chem. A, 118 (30), pp. 5667-5679; Pérez, J.F., Restrepo, A., (2008) ASCEC V-02, Annealing Simulado Con Energiá Cuántica, Property, Development and Implementation, , (Medellin, Colombia: Theoretical Chemical Physics Group, UdeA); Frisch, M.J., (2009) Gaussian 09 I.W. Revision D.01, , ed C Gaussian; Guesmi, H., Tielens, F., Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model (2012) J. Phys.Chem C, 116 (1), pp. 994-1001; Veselská, V., Fajgar, R., ?íhalová, S., Bolanz, R.M., Göttlicher, J., Steininger, R., Siddique, J.A., Komárek, M., Chromate adsorption on selected soil minerals: Surface complexation modeling coupled with spectroscopic investigation (2016) J. Hazard. Mater, 318, pp. 433-442; Yin, S., Ellis, D.E., DFT studies of Cr(VI) complex adsorption on hydroxylated hematite (1102) surfaces (2009) Surf. Sci., 603 (4), pp. 736-746; Fendorf, S., Eick, M.J., Grossl, P., Sparks, D.L., Arsenate and Chromate Retention Mechanisms on Goethite. 1. Surface Structure (1997) Environ. Sci. Technol, 31 (2), pp. 315-320; Dzombak, D.A., Morel, F., Surface Complexation Modeling: Hydrous Ferric Oxide (1990) Ed. JW Sons, pp. 325-400; Xie, J., Gu, X., Tong, F., Zhao, Y., Tan, Y., Surface complexation modeling of Cr(VI) adsorption at the goethite-water interface (2015) J. Colloid Interface Sci 455, 455, pp. 55-62; http://hdl.handle.net/11407/5795

Availability: https://doi.org/10.1088/1742-6596/1247/1/012051
http://hdl.handle.net/11407/5795

Authors: Jimenez-Orozco C., Flórez E., Viñes F., Rodriguez J.A., Illas F.

Superior Title: ACS Catalysis

Subject Terms: coverage, density functional calculations, ethylene, hydrogenation, δ-MoC, Aliphatic compounds, Carbides, Catalysts, Density functional theory, Desorption, Energy barriers, Monolayers, Reaction intermediates, Reaction rates, Surface reactions, Thermodynamics, Ab initio thermodynamics, Adsorption energies, Elementary reaction, Hydrogenation reactions, Molecular mechanism, Periodic density functional theory, Rate-limiting steps, Surface intermediates, Activation energy

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087976763&doi=10.1021%2facscatal.0c00144&partnerID=40&md5=7539fe98fdb978451bc04e9a8020bc1f; 10; 11; 6213; 6222; Wilson, J.N., Otvos, J.W., Stevenson, D.P., Wagner, C.D., Hydrogenation of Olefins over Metals (1953) Ind. Eng. Chem., 45, pp. 1480-1487; Dhandapani, B., St. Clair, T., Oyama, S.T., Simultaneous Hydrodesulfurization, Hydrodeoxygenation, and Hydrogenation with Molybdenum Carbide (1998) Appl. Catal., A, 168, pp. 219-228; Hwu, H.H., Chen, J.G., Surface Chemistry of Transition Metal Carbides (2005) Chem. Rev., 105, pp. 185-212; Levy, R., Boudart, M., Platinum-Like Behavior of Tungsten Carbide in Surface Catalysis (1973) Science, 181, pp. 547-549; Oyama, S.T., (1996) The Chemistry of Transition Metal Carbide and Nitrides, p. 1. , 1 st ed. Blackie academic & professional: Glasgow, U.K; Posada-Pérez, S., Viñes, F., Ramirez, P.J., Vidal, A.B., Rodriguez, J.A., Illas, F., The Bending Machine: CO2Activation and Hydrogenation on δ-MoC(001) and β-Mo2C(001) Surfaces (2014) Phys. Chem. Chem. Phys., 16, pp. 14912-14921; Frauwallner, M.L., López-Linares, F., Lara-Romero, J., Scott, C.E., Ali, V., Hernández, E., Pereira-Almao, P., Toluene Hydrogenation at Low Temperature Using a Molybdenum Carbide Catalyst (2011) Appl. Catal., A, 394, pp. 62-70; Ardakani, S.J., Liu, X., Smith, K.J., Hydrogenation and Ring Opening of Naphthalene on Bulk and Supported Mo2C Catalysts (2007) Appl. Catal., A, 324, pp. 9-19; Lin, L., Zhou, W., Gao, R., Yao, S., Zhang, X., Xu, W., Zheng, S., Ma, D., Low-Temperature Hydrogen Production from Water and Methanol Using Pt/α-MoC Catalysts (2017) Nature, 544, pp. 80-83; Rodriguez, J.A., Ramírez, P.J., Gutierrez, R.A., Highly Active Pt/MoC and Pt/TiC Catalysts for the Low-Temperature Water-Gas Shift Reaction: Effects of the Carbide Metal/Carbon Ratio on the Catalyst Performance (2017) Catal. Today, 289, pp. 47-52; Posada-Pérez, S., Ramírez, P.J., Evans, J., Viñes, F., Liu, P., Illas, F., Rodriguez, J.A., Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability (2016) J. Am. Chem. Soc., 138, pp. 8269-8278; Yao, S., Zhang, X., Zhou, W., Gao, R., Xu, W., Ye, Y., Lin, L., Ma, D., Atomic-Layered Au Clusters on α-MoC as Catalysts for the Low-Temperature Water-Gas Shift Reaction (2017) Science, 357, pp. 389-393; Posada-Pérez, S., Viñes, F., Valero, R., Rodriguez, J.A., Illas, F., Adsorption and Dissociation of Molecular Hydrogen on Orthorhombic β-Mo2C and Cubic δ-MoC (001) Surfaces (2017) Surf. Sci., 656, pp. 24-32; Prats, H., Piñero, J.J., Viñes, F., Bromley, S.T., Sayós, R., Illas, F., Assessing the Usefulness of Transition Metal Carbides for Hydrogenation Reactions (2019) Chem. Commun., 55, pp. 12797-12800; Viñes, F., Sousa, C., Liu, P., Rodriguez, J.A., Illas, F., A Systematic Density Functional Theory Study of the Electronic Structure of Bulk and (001) Surface of Transition-Metals Carbides (2005) J. Chem. Phys., 122, p. 174709; Quesne, M.G., Roldán, A., de Leeuw, N.H., Catlow, C.R.A., Bulk and Surface Properties of Metal Carbides: Implications for Catalysis (2018) Phys. Chem. Chem. Phys., 20, pp. 6905-6916; Cremer, P.S., Su, X.C., Shen, Y.R., Somorjai, G.A., Ethylene Hydrogenation on Pt(111) Monitored in Situ at High Pressures Using Sum Frequency Generation (1996) J. Am. Chem. Soc., 118, pp. 2942-2949; Rekoske, J.E., Cortright, R.D., Goddard, S.A., Sharma, S.B., Dumesic, J.A., Microkinetic Analysis of Diverse Experimental Data for Ethylene Hydrogenation on Platinum (1992) J. Phys. Chem., 96, pp. 1880-1888; Cortright, R.D., Goddard, S.A., Rekoske, J.E., Dumesic, J.A., Kinetic Study of Ethylene Hydrogenation (1991) J. Catal., 127, pp. 342-353; Godbey, D., Zaera, F., Yeates, R., Somorjai, G.A., Hydrogenation of Chemisorbed Ethylene on Clean, Hydrogen, and Ethylidyne Covered Platinum (111) Crystal Surfaces (1986) Surf. 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Catal., 73, pp. 128-135; Cui, X., Zhou, X., Chen, H., Hua, Z., Wu, H., He, Q., Zhang, L., Shi, J., In-Situ Carbonization Synthesis and Ethylene Hydrogenation Activity of Ordered Mesoporous Tungsten Carbide (2011) Int. J. Hydrogen Energy, 36, pp. 10513-10521; Jimenez-Orozco, C., Flórez, E., Moreno, A., Liu, P., Rodriguez, J.A., Systematic Theoretical Study of Ethylene Adsorption on δ-MoC(001), TiC(001), and ZrC(001) Surfaces (2016) J. Phys. Chem. C, 120, pp. 13531-13540; Zaera, F., Somorjai, G.A., Hydrogenation of Ethylene over Platinum (111) Single-Crystal Surfaces (1984) J. Am. Chem. Soc., 106, pp. 2288-2293; Jimenez-Orozco, C., Flórez, E., Moreno, A., Rodriguez, J.A., Platinum vs Transition Metal Carbide Surfaces as Catalysts for Olefin and Alkyne Conversion: Binding and Hydrogenation of Ethylidyne (2019) J. Phys.: Conf. 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Sci., 9, pp. 141-144; Rodriguez, J.A., Liu, P., Gomes, J., Nakamura, K., Viñes, F., Sousa, C., Illas, F., Interaction of Oxygen with ZrC(001) and VC(001): Photoemission and First-Principles Studies (2005) Phys. Rev. B: Condens. Matter Mater. Phys., 72, p. 075427; Viñes, F., Rodriguez, J.A., Liu, P., Illas, F., Catalyst Size Matters: Tuning the Molecular Mechanism of the Water-Gas Shift Reaction on Titanium Carbide Based Compounds (2008) J. Catal., 260, pp. 103-112; Kresse, G., Furthmüller, J., Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set (1996) Phys. Rev. B: Condens. Matter Mater. Phys., 54, pp. 11169-11186; Perdew, J.P., Burke, K., Ernzerhof, M., Generalized Gradient Approximation Made Simple (1996) Phys. Rev. Lett., 77, pp. 3865-3868; Politi, J.R.D.S., Viñes, F., Rodriguez, J.A., Illas, F., Atomic and Electronic Structure of Molybdenum Carbide Phases: Bulk and Low Miller-Index Surfaces (2013) Phys. Chem. Chem. Phys., 15, p. 12617; Grimme, S., Antony, J., Ehrlich, S., Krieg, H., A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu (2010) J. Chem. Phys., 132, p. 154104; Blöchl, P.E., Projector Augmented-Wave Method (1994) Phys. Rev. B: Condens. Matter Mater. Phys., 50, pp. 17953-17979; Kresse, G., Joubert, D., From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method (1999) Phys. Rev. B: Condens. Matter Mater. Phys., 59, pp. 1758-1775; Monkhorst, H.J., Pack, J.D., Special Points for Brillouin-Zone Integrations (1976) Phys. Rev. B, 13 (12), pp. 5188-5192; Hjorth Larsen, A., Jørgen Mortensen, J., Blomqvist, J., Castelli, I.E., Christensen, R., Dułak, M., Friis, J., Hargus, C., The Atomic Simulation Environment - a Python Library for Working with Atoms (2017) J. Phys.: Condens. 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Availability: https://doi.org/10.1021/acscatal.0c00144
http://hdl.handle.net/11407/5933

Authors: Koverga A.A., Flórez E., Jimenez-Orozco C., Rodriguez J.A.

Superior Title: Electrochimica Acta

Subject Terms: DFT, Electrocatalysis, HER, Pt, Supported monolayer, TMC, Atoms, Curve fitting, Density functional theory, Hydrogen, Hydrogen evolution reaction, Monolayers, Tungsten carbide, Van der Waals forces, Atomic hydrogen interaction, Catalytic potential, Effect of the support, Electrocatalytic system, Exchange-correlation functionals, Fundamental properties, Platinum monolayers, Van der Waals correction, Platinum

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85097901047&doi=10.1016%2fj.electacta.2020.137598&partnerID=40&md5=62b7467149e51c0d17bf5393161f0688; 368; Youn, D.H., Han, S., Kim, J.Y., Kim, J.Y., Park, H., Choi, S.H., Lee, J.S., Highly active and stable hydrogen evolution electrocatalysts based on molybdenum compounds on carbon nanotube-graphene hybrid support (2014) ACS Nano, 8, pp. 5164-5173; Zheng, Y., Jiao, Y., Jaroniec, M., Qiao, S.Z., Advancing the electrochemistry of the hydrogen – evolution reaction through combining experiment (2015) Angew. Chem. – Int. Ed., 54, pp. 52-65; Nørskov, J.K., Bligaard, T., Logadottir, A., Kitchin, J.R., Chen, J.G., Pandelov, S., Stimming, U., Trends in the exchange current for hydrogen evolution (2005) J. Electrochem. Soc., 152, p. J23; Trasatti, S., Work function, electronegativity, and electrochemical behaviour of metals. III. Electrolytic hydrogen evolution in acid solutions (1972) J. Electroanal. 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Ed., 49, pp. 9859-9862; Esposito, D.V., Hunt, S.T., Kimmel, Y.C., Chen, J.G., A new class of electrocatalysts for hydrogen production from water electrolysis: metal monolayers supported on low-cost transition metal carbides (2012) J. Am. Chem. Soc., 134, pp. 3025-3033; Levy, R.B., Boudart, M., Platinum-like behavior of tungsten carbide in surface catalysis (1973) Science, 181, pp. 547-549. , (80-.); Weidman, M.C., Esposito, D.V., Hsu, Y.-C., Chen, J.G., Comparison of electrochemical stability of transition metal carbides (WC, W2C, Mo2C) over a wide pH range (2012) J. Power Sources, 202, pp. 11-17; Gómez-Marín, A.M., Ticianelli, E.A., Analysis of the electrocatalytic activity of α-molybdenum carbide thin porous electrodes toward the hydrogen evolution reaction (2016) Electrochim. Acta, 220, pp. 363-372; Esposito, D.V., Chen, J.G., Monolayer platinum supported on tungsten carbides as low-cost electrocatalysts: opportunities and limitations (2011) Energy Environ. Sci., 4, p. 3900; Kelly, T.G., Lee, K.X., Chen, J.G., Pt-modified molybdenum carbide for the hydrogen evolution reaction: from model surfaces to powder electrocatalysts (2014) J. Power Sources, 271, pp. 76-81; Ma, C., Liu, T., Chen, L., A computational study of H2 dissociation and CO adsorption on the PtML/WC(0001) surface (2010) Appl. Surf. Sci., 256, pp. 7400-7405; Vasić, D.D., Pašti, I.A., Mentus, S.V., DFT study of platinum and palladium overlayers on tungsten carbide: structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction (2013) Int. J. Hydrogen Energy, 38, pp. 5009-5018; Vasić Anićijević, D.D., Nikolić, V.M., Marčeta-Kaninski, M.P., Pašti, I.A., Is platinum necessary for efficient hydrogen evolution? - DFT study of metal monolayers on tungsten carbide (2013) Int. J. Hydrogen Energy, 38, pp. 16071-16079; Kurlov, A.S., Gusev, A.I., Tungsten carbides (2013) Structure, Properties and Application in Hardmetals, pp. 5-56. , 1st edn Springer International Publishing; Jimenez-Orozco, C., Florez, E., Moreno, A., Liu, P., Rodriguez, J.A., Acetylene and ethylene adsorption on a β-Mo2C(100) surface: a periodic DFT study on the role of C- and Mo-terminations for bonding and hydrogenation reactions (2017) J. Phys. Chem. C, 121, pp. 19786-19795; dos, J.R., Politi, S., Viñes, F., Rodriguez, J.A., Illas, F., Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces (2013) Phys. Chem. Chem. Phys., 15, p. 12617; Posada-Pérez, S., Viñes, F., Ramirez, P.J., Vidal, A.B., Rodriguez, J.A., Illas, F., The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C (001) surfaces (2014) Phys. Chem. Chem. 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Availability: https://doi.org/10.1016/j.electacta.2020.137598
http://hdl.handle.net/11407/5897

Authors: Koverga A.A., Flórez E., Dorkis L., Rodriguez J.A.

Superior Title: Physical Chemistry Chemical Physics

Subject Terms: Adsorption, Binding energy, Carbon, Carbon dioxide, Catalyst activity, Catalyst deactivation, Catalyst poisoning, Copper, Density functional theory, Dissociation, Monolayers, Tungsten carbide, Van der Waals forces, Catalytic properties, Dissociation barrier, Dissociation products, Perdew-Burke-Ernzerhof exchange-correlation functional, Promoting effect, Reaction paths, Surface poisoning, Van der Waals correction, Copper compounds

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087097413&doi=10.1039%2fd0cp00358a&partnerID=40&md5=f9ef8e6b8bf2ab62de90977273bf3151; 22; 24; 13666; 13679; Pera-Titus, M., (2014) Chem. Rev., 114, pp. 1413-1492; Yang, H., Xu, Z., Fan, M., Gupta, R., Slimane, R.B., Bland, A.E., Wright, I., (2008) J. Environ. Sci., 20, pp. 14-27; MacDowell, N., Florin, N., Buchard, A., Hallett, J., Galindo, A., Jackson, G., Adjiman, C.S., Fennell, P., (2010) Energy Environ. Sci., 3, pp. 1645-1669; Darensbourg, D.J., (2010) Inorg. Chem., 49, pp. 10765-10780; Dibenedetto, A., Angelini, A., Stufano, P., (2014) J. Chem. Technol. Biotechnol., 89, pp. 334-353; Corsten, M., Ramírez, A., Shen, L., Koornneef, J., Faaij, A., (2013) Int. J. Greenhouse Gas Control, 13, pp. 59-71; Boix, A.V., Ulla, M.A., Petunchi, J.O., (1996) J. Catal., 162, pp. 239-249; Alayoglu, S., Beaumont, S.K., Zheng, F., Pushkarev, V.V., Zheng, H., Iablokov, V., Liu, Z., Somorjai, G.A., (2011) Top. 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Availability: https://doi.org/10.1039/d0cp00358a
http://hdl.handle.net/11407/5996

Authors: Ramirez A., Ocampo R., Giraldo S., Padilla E., Flórez E., Acelas N.

Superior Title: Journal of Environmental Chemical Engineering

Subject Terms: Adsorption, Biomass, Computational simulation, Hexavalent chromium, Kinetics, Activated carbon, Chemical analysis, Chlorine compounds, Computation theory, Computational chemistry, Density functional theory, Functional groups, Isotherms, Surface diffusion, Zinc chloride, Adsorption capacities, Adsorption mechanism, Chemically modified, Computer calculation, Equilibrium parameters, Intra-particle diffusion, Langmuir isotherm models, Chromium compounds

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85079893939&doi=10.1016%2fj.jece.2020.103702&partnerID=40&md5=7cefb299e9fc676914e82d9ab836e1c3; Mohan, D., Pittman, C.U., Activated carbons and low cost adsorbents for remediation of tri- And hexavalent chromium from water (2006) J. Hazard. Mater., 137, pp. 762-811; Barrera-Díaz, C.E., Lugo-Lugo, V., Bilyeu, B., A review of chemical, electrochemical and biological methods for aqueous Cr(VI) reduction (2012) J. Hazard. 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Availability: https://doi.org/10.1016/j.jece.2020.103702
http://hdl.handle.net/11407/6003

Authors: Bikerouin M., Balli M., Farkous M., El-Yadri M., Dujardin F., Abdellah A.B., Feddi E., Correa J.D., Mora-Ramos M.E.

Superior Title: Thin Solid Films

Subject Terms: Copper gallium selenide, Density functional theory, Electronic properties, First-principle calculations, Optical properties, Strain effect, Calculations, Copper compounds, Deformation, Energy gap, Layered semiconductors, Optical lattices, Refractive index, Selenium compounds, Semiconducting gallium compounds, Semiconducting selenium compounds, Strain, Direct band gap semiconductors, Electronic and optical properties, Exchange-correlation potential, First principle calculations, Full potential linearized augmented plane wave method, Gallium selenides, Generalized gradient approximations

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85077507438&doi=10.1016%2fj.tsf.2019.137783&partnerID=40&md5=071c6b7c2e38e26006b05d729ca94e4e; 696; Zunger, A., Jaffe, J.E., Structural origin of optical bowing in semiconductor alloys (1983) Phys. Rev. Lett., 51, pp. 662-665; Alonso, M.I., Wakita, K., Pascual, J., Garriga, M., Yamamoto, N., Optical functions and electronic structure of cuinse2, cugase2, cuins2, and cugas2 (2001) Phys. Rev. B, 63, p. 075203; Parlak, C., Eryi?it, R., Ab initio volume-dependent elastic and lattice dynamical properties of chalcopyrite cugase2 (2006) Phys. Rev. B, 73, p. 245217; Liu, F., Yang, J., Zhou, J., Lai, Y., Jia, M., Li, J., Liu, Y., One-step electrodeposition of cugase2 thin films (2012) Thin Sol. 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Solids, 51, pp. 1093-1097; 406090; http://hdl.handle.net/11407/5791

Availability: https://doi.org/10.1016/j.tsf.2019.137783
http://hdl.handle.net/11407/5791

Authors: Vergara J.M., Flórez E., Mora-Ramos M.E., Correa J.D.

Superior Title: Materials Research Express

Subject Terms: blue-phosphorene, DFT, nanotubes, Density functional theory, Energy gap, Spin polarization, Electron volt, First principle calculations, Gap state, Localized state, Single vacancies, Electronic properties

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85081734484&doi=10.1088%2f2053-1591%2fab66a6&partnerID=40&md5=f8025905d4276e85e0a0f3446d0effbb; Pokropivny, V.V., (2001) Powder Metall. Met. Ceram., 40, pp. 582-594; Ivanovskii, A.L., (2002) Russ. Chem. Rev., 71 (3), pp. 175-194; Endo, M., Hayashi, T., Kim, Y.A., Muramatsu, H., (2006) Jap. J. Appl. Phys., 45, pp. 4883-4892; Govindaraju, N., Singh, R., Synthesis and properties of boron nitride nanotubes (2014) Nanotube Superfiber Materials, pp. 243-265. , ed Schulz M.J., Shanov V.N.and Yin Z; Bardhan, N.M., (2017) J. Mater. Res., 32, pp. 107-127; He, Z., Jiang, Y., Zhu, J., Li, Y., Dai, L., Meng, W., Wang, L., Liu, S., (2018) ChemElectroChem, 5, pp. 2464-2474; Kianfar, E., (2019) Microchem. J., 145, pp. 966-978; Goda, E.S., Gab-Allah, M., Singu, B.S., Yoon, K.R., (2019) Microchem. J., 147, pp. 1083-1096; Dvorak, F., Zazpe, R., Krbal, M., Sopha, H., Prikryl, J., Ng, S., Hromadko, L., MacAk, J.M., (2019) Applied Materials Today, 14, pp. 1-20; Rahman, G., Najaf, Z., Mehmood, A., Bilal, S., Shah, A.U.H.A., Mian, S.A., Ali, G., (2019) C-Journal of Carbon Research, 5, pp. 1-31; Seifert, G., Hernnández, E., (2000) Chem. Phys. Lett., 318, pp. 355-360; Cabria, I., Mintmire, J.W., (2004) Europhys. Lett., 65 (1), pp. 82-88; Guo, H., Lu, N., Dai, J., Wu, X., Zeng, X.C., (2014) The Journal of Physical Chemistry, 118, pp. 14051-14059; Hu, T., Hashmi, A., Hong, J., (2015) Nanotechnology, 26 (41); Yu, S., Zhu, H., Eshun, K., Arab, A., Badwan, A., Li, Q., (2015) J. Appl. Phys., 118, p. 164306; Allec, S.I., Wong, B.M., (2016) J. Phys. Chem. Lett., 7, pp. 4340-4345; Liao, X., Hao, F., Xiao, H., Chen, X., (2016) Nanotechnology, 27 (21), pp. 215701-215708; Fernández-Escamilla, H.N., Quijano-Briones, J.J., Tlahuice-Flores, A., (2016) Phys. Chem. Chem. Phys., 18, pp. 12414-12418; Sorkin, V., Zhang, Y.W., (2016) Nanotechnology, 27 (39); Ansari, R., Shahnazari, A., Rouhi, S., (2017) Physica E, 88, pp. 272-278; Hao, J., Wang, Z., Peng, Y., Wang, Y., (2019) Scientific Reports, 9, pp. 3-10; Pan, D., Wang, T.C., Wang, C., Guo, W., Yao, Y., (2017) RSC Adv., 7, pp. 24647-24651; Liu, P., Pei, Q.X., Huang, W., Zhang, Y.W., (2018) J. Mater. Sci., 53, pp. 8355-8363; Sorkin, V., Zhang, Y.W., (2018) Nanotechnology, 29 (23); Dai, X., Zhang, L., Wang, Z., Li, J., Li, H., (2019) Comput. Mater. Sci., 156, pp. 292-300; Fernández-Escamilla, H.N., Guerrero-Sánchez, J., Martínez-Guerra, E., Takeuchi, N., (2019) J. Phys. Chem., 123, pp. 7217-7224; Aierken, Y., Leenaerts, O., Peeters, F.M., (2015) Phys. Rev., 92, pp. 104104-104110; Montes, E., Schwingenschlögl, U., (2016) Phys. Rev., 94, pp. 1-5; Xiao, J., Long, M., Deng, C.S., He, J., Cui, L.L., Xu, H., (2016) J. Phys. Chem., 120, pp. 4638-4646; Montes, E., Schwingenschlögl, U., (2017) J. Mater. Chem., 5, pp. 5365-5371; Ju, L., Dai, Y., Wei, W., Liang, Y., Huang, B., (2018) J. Mater. Chem., 6, pp. 21087-21097; Hao, J., Wang, Z., Jin, Q., (2019) Sci. Rep., 9, pp. 3-10; Zhu, Z., Tománek, D., (2014) Phys. Rev. Lett., 112; Hu, W., Yang, J., (2015) The Journal of Physical Chemistry, 119, pp. 20474-20480; Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys. Condens. Matter, 14 (11), p. 2745; Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; Bitzek, E., Koskinen, P., Gähler, F., Moseler, M., Gumbsch, P., (2006) Phys. Rev. Lett., 97; Odom, T.W., Huang, J.L., Kim, P., Lieber, C.M., (1998) Nature, 391, pp. 62-64; http://hdl.handle.net/11407/5813

Availability: https://doi.org/10.1088/2053-1591/ab66a6
http://hdl.handle.net/11407/5813

Authors: Zuluaga-Hernández E.A., Flórez E., Dorkis L., Mora-Ramos M.E., Correa J.D.

Superior Title: International Journal of Quantum Chemistry

Subject Terms: Blue Phosphorene Oxide, DFT, oxygen vacancies, phosphorene, Atoms, Chemical sensors, Density functional theory, Electronic properties, Electronic structure, Gas detectors, Metallic compounds, Metals, Energetic stability, Formation energies, Gaseous compounds, Optical response, Optoelectronic properties, Oxidation reactions, Single vacancies

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074323263&doi=10.1002%2fqua.26075&partnerID=40&md5=47f44558cb3cf0860ed6f8a6f2753f14; 120; Cao, C., Wu, M., Jiang, J., Cheng, H.-P., (2010) Phys. Rev. B, 81, p. 205424; Mannix, A.J., Kiraly, B., Hersam, M.C., Guisinger, N.P., (2017) Nat. Rev. Chem., 1, p. 0014; Ratinac, K.R., Yang, W., Ringer, S.P., Braet, F., (2010) Environ. Sci. Technol., 44, p. 1167; Sun, M., Hao, Y., Ren, Q., Zhao, Y., Du, Y., Tang, W., (2016) Solid State Commun., 242, p. 36; Wang, Q.H., Kalantar-Zadeh, K., Kis, A., Coleman, J.N., Strano, M.S., (2012) Nat. Nanotechnol., 7, p. 699; Zhou, S., Liu, N., Zhao, J., (2017) Comput. Mater. Sci., 130, p. 56; Yang, S., Jiang, C., Wei, S.-H., (2017) Appl Phys. Rev., 4, p. 021304; Liu, N., Zhou, S., (2017) Nanotechnology, 28, p. 175708; Ataca, C., Ciraci, S., (2010) Phys. Rev. B, 82, p. 165402; Ataca, C., Ciraci, S., (2011) J. Phys. Chem. C, 115, p. 13303; Ding, Y., Wang, Y., (2015) J. Phys. Chem. C, 119, p. 10610; Kuntz, K.L., Wells, R.A., Hu, J., Yang, T., Dong, B., Guo, H., Woomer, A.H., Warren, S.C., (2017) ACS Appl. Mater. Interfaces, 9, p. 9126; Bagheri, S., Mansouri, N., Aghaie, E., (2016) Int. J. Hydrogen Energy, 41, p. 4085; Xia, F., Wang, H., Jia, Y., (2014) Nat. Commun., 5, p. 4458; Kou, L., Frauenheim, T., Chen, C., (2014) J. Phys. Chem. Lett., 5, p. 2675; Abbas, A.N., Liu, B., Chen, L., Ma, Y., Cong, S., Aroonyadet, N., Köpf, M., Zhou, C., (2015) ACS Nano, 9, p. 5618; Zhu, Z., Tománek, D., (2014) Phys. Rev. Lett., 112, p. 176802; Zhang, J.L., Zhao, S., Han, C., Wang, Z., Zhong, S., Sun, S., Guo, R., Chen, W., (2016) Nano Lett., 16, p. 4903; Sun, M., Tang, W., Ren, Q., Wang, S.-K., Yu, J., Du, Y., (2015) Appl. Surf. Sci., 356, p. 110; Srivastava, P., Hembram, K., Mizuseki, H., Lee, K.-R., Han, S.S., Kim, S., (2015) J. Phys. Chem. C, 119, p. 6530; Agnihotri, S., Rastogi, P., Chauhan, Y.S., Agarwal, A., Bhowmick, S., (2018) J. Phys. Chem. C, 122, p. 5171; Xie, J., Si, M., Yang, D., Zhang, Z., Xue, D., (2014) J. Appl. Phys., 116, p. 073704; Ospina, D., Duque, C., Correa, J., Morell, E.S., (2016) Superlattices Microstruct., 97, p. 562; Safari, F., Moradinasab, M., Fathipour, M., Kosina, H., (2019) Appl. Surf. Sci., 464, p. 153; Wang, B.-J., Li, X.-H., Cai, X.-L., Yu, W.-Y., Zhang, L.-W., Zhao, R.-Q., Ke, S.-H., (2018) J. Phys. Chem. C, 122, p. 7075; Yi, Z., Ma, Y., Zheng, Y., Duan, Y., Li, H., (2019) Adv. Mate. Interfaces, 6, p. 1801175; Hao, F., Liao, X., Li, M., Xiao, H., Chen, X., (2018) J. Phys.: Condens. Matter, 30, p. 315302; Ziletti, A., Carvalho, A., Trevisanutto, P., Campbell, D., Coker, D., Neto, A.C., (2015) Phys. Rev. B, 91, p. 085407; Lee, S., Kang, S.-H., Kwon, Y.-K., (2019) Sci. Rep., 9, p. 5149; Huang, L., Li, J., (2016) Appl. Phys. Lett., 108, p. 083101; Yu, W., Zhu, Z., Niu, C.-Y., Li, C., Cho, J.-H., Jia, Y., (2016) Nanoscale Res. Lett., 11, p. 77; Zhu, X., Zhang, T., Sun, Z., Chen, H., Guan, J., Chen, X., Ji, H., Yang, S., (2017) Adv. Mater., 29, p. 1605776; Wang, Z., Zhao, D., Yu, S., Nie, Z., Li, Y., Zhang, L., (2019) Prog. Nat. Sci.: Mater. Int., 29, p. 316; Wang, G., Pandey, R., Karna, S.P., (2015) Nanoscale, 7, p. 524; Irshad, R., Tahir, K., Li, B., Sher, Z., Ali, J., Nazir, S., (2018) J. Ind. Eng. Chem., 64, p. 60; Zhu, L., Wang, S.-S., Guan, S., Liu, Y., Zhang, T., Chen, G., Yang, S.A., (2016) Nano Lett., 16, p. 6548; Zhang, J.L., Zhao, S., Telychko, M., Sun, S., Lian, X., Su, J., Tadich, A., Chen, W., (2019) Nano Lett., 19, p. 5340; Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys.: Condens. Matter, 14, p. 2745; Dion, M., Rydberg, H., Schröder, E., Langreth, D.C., Lundqvist, B.I., (2004) Phys. Rev. Lett., 92, p. 246401; Klime , J., Bowler, D.R., Michaelides, A., (2009) J. Phys.: Condens. Matter, 22, p. 022201; Ospina, D., Duque, C., Mora-Ramos, M., Correa, J., (2017) Comput. Mater. Sci., 135, p. 43; Deml, A.M., Stevanovi?, V., Muhich, C.L., Musgrave, C.B., O'Hayre, R., (2014) Energy Environ. Sci., 7, p. 1996; Cai, Y., Ke, Q., Zhang, G., Yakobson, B.I., Zhang, Y.-W., (2016) J. Am. Chem. Soc., 138, p. 10199; Kistanov, A.A., Cai, Y., Zhou, K., Dmitriev, S.V., Zhang, Y.-W., (2016) 2D Mater., 4, p. 015010; Kong, L.-J., Liu, G.-H., Zhang, Y.-J., (2016) RSC Adv., 6, p. 10919; Aierken, Y., Çak?r, D., Sevik, C., Peeters, F.M., (2015) Phys. Rev. B, 92, p. 081408; Ganduglia-Pirovano, M.V., Hofmann, A., Sauer, J., (2007) Surf. Sci. Rep., 62, p. 219; Mahabal, M.S., Deshpande, M.D., Hussain, T., Ahuja, R., (2016) J. Phys. Chem. C, 120, p. 20428; Nørskov, J.K., Bligaard, T., Rossmeisl, J., Christensen, C.H., (2009) Nat. Chem., 1, p. 37; 207608; http://hdl.handle.net/11407/5740

Availability: https://doi.org/10.1002/qua.26075
http://hdl.handle.net/11407/5740

Authors: Usuga A.F., Correa J.D., Gallego J., Espinal J.F.

Superior Title: Computational Materials Science

Subject Terms: dipole formation, structural deformation, van der Waals interaction, Adsorption, Deformation, Density functional theory, Nanotubes, Nickel, Van der Waals forces, Adsorption energies, Charge redistribution, Density of state, Double walled carbon nanotubes, Van der Waals interaction effect, Van Der Waals interactions, Multiwalled carbon nanotubes (MWCN)

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85076670739&doi=10.1016%2fj.commatsci.2019.109457&partnerID=40&md5=79264226de8eb3725bc76ea02e93e37b; 174; Frank, S., Poncharal, P., Wang, Z.L., Heer, W.A.D., Carbon nanotube quantum resistors (1998) Science, 280 (5370), pp. 1744-1746; Tans, S.J., Verschueren, A.R.M., Dekker, C., Room-temperature transistor based on a single carbon nanotube (1998) Nature, 393, pp. 49-52; Javey, A., Guo, J., Wang, Q., Lundstrom, M., Dai, H., Ballistic carbon nanotube field-effect transistors (2003) Nature, 424, pp. 654-657; Kong, J., Chapline, M.G., Dai, H., Functionalized carbon nanotubes for molecular hydrogen sensors (2001) Adv. 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Availability: https://doi.org/10.1016/j.commatsci.2019.109457
http://hdl.handle.net/11407/5780

Authors: Quintero J.H., Gonzalez-Hernandez R., Ospina R., Marino A.

Contributors: Quintero, J.H., Materiales Nanoestructurados y Biomodelación, Universidad de Medellín, Medellín, Colombia, Gonzalez-Hernandez, R., Grupo de Investigación en Física Aplicada, Universidad Del Norte, Barranquilla, Colombia, Ospina, R., Escuela de Física, Centro de Materiales y Nanociencia, Universidad Industrial de Santander, Bucaramanga, Colombia, Marino, A., Laboratorio de Superconductividad y Nuevos Materiales, Universidad Nacional de Colombia, Bogotá D.C., Colombia

Superior Title: Scopus

Subject Terms: Computer Simulation, Crystal Structure, Nitrides, Point Defects, Solid Solutions, Superlattices, Atoms, Crystal atomic structure, Gold, Lattice theory, Nitrogen, Refractory metal compounds, Transition metals, Zinc sulfide, Density functional theory studies, Face-centered cubes (fcc), Interstitial nitrogen, Interstitial sites, Pseudopotential plane-wave method, Series transitions, Transition metal nitrides, Wurtzite structure, Density functional theory

File Description: application/pdf

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Surface and Coatings Technology, 309, 249-257. doi:10.1016/j.surfcoat.2016.11.081; Quintero, J. H., Ospina, R., Cárdenas, O. O., Alzate, G. I., & Devia, A. (2008). Phys.Scr, 131.; Quintero, J. H., Ospina, R., & Mello, A. (2016). Obtaining au thin films in atmosphere of reactive nitrogen through magnetron sputtering. Journal of Physics: Conference Series, 687(1) doi:10.1088/1742-6596/687/1/012006; Ranjan, V., Bellaiche, L., & Walter, E. J. (2003). Strained hexagonal ScN: A material with unusual structural and optical properties. Physical Review Letters, 90(25 I), 2576021-2576024.; Shanley, E. S., & Ennis, J. L. (1991). The chemistry and free energy of formation of silver nitride. Industrial and Engineering Chemistry Research, 30(11), 2503-2506. doi:10.1021/ie00059a023; Spyropoulos-Antonakakis, N., Sarantopoulou, E., Kollia, Z., Dražic, G., & Kobe, S. (2011). Schottky and charge memory effects in InN nanodomains. Applied Physics Letters, 99(15) doi:10.1063/1.3651327; Yu, R., & Zhang, X. F. (2005). Family of noble metal nitrides: First principles calculations of the elastic stability. Physical Review B - Condensed Matter and Materials Physics, 72(5) doi:10.1103/PhysRevB.72.054103; Yu, R., & Zhang, X. F. (2005). Platinum nitride with fluorite structure. Applied Physics Letters, 86(12), 1-3. doi:10.1063/1.1890466; Zerr, A., Miehe, G., & Riedel, R. (2003). Synthesis of cubic zirconium and hafnium nitride having Th3P4 structure. Nature Materials, 2(3), 185-189. doi:10.1038/nmat836; Zhan, Q., Yu, R., He, L., Li, D., Nie, H., & Ong, C. (2003). Microstructural study on multilayer [FeTaN/TaN]5 films. Materials Letters, 57(24-25), 3904-3909. doi:10.1016/S0167-577X(03)00238-6; Zhan, Q., Yu, R., He, L. L., & Li, D. X. (2002). Microstructural characterization of fe-N thin films. Thin Solid Films, 411(2), 225-228. doi:10.1016/S0040-6090(02)00289-4; Zhao, E., Wang, J., Meng, J., & Wu, Z. (2010). Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles. Computational Materials Science, 47(4), 1064-1071. doi:10.1016/j.commatsci.2009.12.011; Zhao, E., & Wu, Z. (2008). Electronic and mechanical properties of 5d transition metal mononitrides via first principles. Journal of Solid State Chemistry, 181(10), 2814-2827. doi:10.1016/j.jssc.2008.07.022; http://hdl.handle.net/11407/4279; reponame:Repositorio Institucional Universidad de Medellín; instname:Universidad de Medellín

Availability: https://doi.org/10.1088/1742-6596/850/1/012002
https://doi.org/10.1016/j.apsusc.2007.02.081
https://doi.org/10.1103/PhysRevB.70.045414
http://hdl.handle.net/11407/4279

Authors: Jimenez-Orozco C., Florez E., Moreno A., Liu P., Rodriguez J.A.

Contributors: Jimenez-Orozco, C., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia, Florez, E., Departamento de Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No 30-65, Medellín, Colombia, Moreno, A., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia, Liu, P., Chemistry Department, Brookhaven National Laboratory, Upton, NY, United States, Rodriguez, J.A., Chemistry Department, Brookhaven National Laboratory, Upton, NY, United States

Superior Title: Scopus

Subject Terms: Acetylene, Adsorption, Bins, Catalyst activity, Catalysts, Chemical bonds, Density functional theory, Electronic properties, Ethylene, Hydrocarbons, Lighting, Catalytic potential, Chemical equations, Ethylene adsorption, Hydrogenation reactions, Mo-terminated surface, Orthorhombic systems, Periodic density functional theory, Unsaturated hydrocarbons, Hydrogenation

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029514849&doi=10.1021%2facs.jpcc.7b05442&partnerID=40&md5=e98cf75bdd9602a6f351521524d6b1f5; Journal of Physical Chemistry C; Journal of Physical Chemistry C Volume 121, Issue 36, 14 September 2017, Pages 19786-19795; Ardakani, S. J., Liu, X., & Smith, K. J. (2007). Hydrogenation and ring opening of naphthalene on bulk and supported Mo2C catalysts. Applied Catalysis A: General, 324(1-2), 9-19. doi:10.1016/j.apcata.2007.02.048; Choi, J. -., Bugli, G., & Djéga-Mariadassou, G. (2000). Influence of the degree of carburization on the density of sites and hydrogenating activity of molybdenum carbides. Journal of Catalysis, 193(2), 238-247. doi:10.1006/jcat.2000.2894; Christensen, A. N. (1977). A neutron diffraction investigation on a crystal of alpha-Mo2C. Acta Chem.Scand., 31, 509-511.; Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. I. J., Refson, K., & Payne, M. C. (2005). First principles methods using CASTEP. Zeitschrift Fur Kristallographie, 220(5-6), 567-570. doi:10.1524/zkri.220.5.567.65075; Dhandapani, B., St. Clair, T., & Oyama, S. T. (1998). Simultaneous hydrodesulfurization, hydrodeoxygenation, and hydrogenation with molybdenum carbide. Applied Catalysis A: General, 168(2), 219-228.; Espinoza-Monjardín, Cruz-Reyes, J., Del Valle-Granados, M., Flores-Aquino, E., Avalos-Borja, M., & Fuentes-Moyado, S. (2008). Synthesis, characterization and catalytic activity in the hydrogenation of cyclohexene with molybdenum carbide. Catalysis Letters, 120(1-2), 137-142. doi:10.1007/s10562-007-9264-9; Florez, E., Gomez, T., Rodriguez, J. A., & Illas, F. (2011). On the dissociation of molecular hydrogen by au supported on transition metal carbides: Choice of the most active support. Physical Chemistry Chemical Physics, 13(15), 6865-6871. doi:10.1039/c0cp02882g; Frühberger, B., & Chen, J. G. (1996). Reaction of ethylene with clean and carbide-modified mo(110): Converting surface reactivities of molybdenum to pt-group metals. Journal of the American Chemical Society, 118(46), 11599-11609. doi:10.1021/ja960656l; Gallaway, W. S., & Barker, E. F. (1942). The infra-red absorption spectra of ethylene and tetra-deutero-ethylene under high resolution. The Journal of Chemical Physics, 10(2), 88-97.; Gao, F., Wang, Y., & Tysoe, W. T. (2006). Ethylene hydrogenation on mo(CO)6 derived model catalysts in ultrahigh vacuum: From oxycarbide to carbide to MoAl alloy. Journal of Molecular Catalysis A: Chemical, 249(1-2), 111-122. doi:10.1016/j.molcata.2006.01.016; Gomez, T., Florez, E., Rodriguez, J. A., & Illas, F. (2011). Reactivity of transition metals (pd, pt, cu, ag, au) toward molecular hydrogen dissociation: Extended surfaces versus particles supported on TiC(001) or small is not always better and large is not always bad. 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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B - Condensed Matter and Materials Physics, 54(16), 11169-11186.; Lee, J. S., Volpe, L., Ribeiro, F. H., & Boudart, M. (1988). Molybdenum carbide catalysts. II. topotactic synthesis of unsupported powders. Journal of Catalysis, 112(1), 44-53. doi:10.1016/0021-9517(88)90119-4; Liu, H., Zhu, J., Lai, Z., Zhao, R., & He, D. (2009). A first-principles study on structural and electronic properties of Mo2C. Scripta Materialia, 60(11), 949-952. doi:10.1016/j.scriptamat.2009.02.010; Liu, P., & Rodriguez, J. A. (2006). Water-gas-shift reaction on molybdenum carbide surfaces: Essential role of the oxycarbide. Journal of Physical Chemistry B, 110(39), 19418-19425. doi:10.1021/jp0621629; Luo, Q., Wang, T., Walther, G., Beller, M., & Jiao, H. (2014). Molybdenum carbide catalysed hydrogen production from formic acid - A density functional theory study. Journal of Power Sources, 246, 548-555. doi:10.1016/j.jpowsour.2013.07.102; Monkhorst, H. J., & Pack, J. D. (1976). Special points for brillouin-zone integrations. Physical Review B, 13(12), 5188-5192. doi:10.1103/PhysRevB.13.5188; Oshikawa, K., Nagai, M., & Omi, S. (2001). Characterization of molybdenum carbides for methane reforming by TPR, XRD, and XPS. Journal of Physical Chemistry B, 105(38), 9124-9131. doi:10.1021/jp0111867; Oyama, S. T. (1996). The Chemistry of Transition Metal Carbides and Nitrides.; Parthe, E., & Sadagopan, V. (1963). The structure of dimolybdenum carbide by neutron diffraction technique. Acta Crystallogr. 16(3).; Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Physical Review Letters, 77(18), 3865-3868. doi:10.1103/PhysRevLett.77.3865; Politi, J. R. D. S., Viñes, F., Rodriguez, J. A., & Illas, F. (2013). Atomic and electronic structure of molybdenum carbide phases: Bulk and low miller-index surfaces. Physical Chemistry Chemical Physics, 15(30), 12617-12625. doi:10.1039/c3cp51389k; Posada-Pérez, S., Dos Santos Politi, J. R., Viñes, F., & Illas, F. (2015). Methane capture at room temperature: Adsorption on cubic δ-MoC and orthorhombic β-Mo2C molybdenum carbide (001) surfaces. RSC Advances, 5(43), 33737-33746. doi:10.1039/c4ra17225f; Posada-Pérez, S., Viñes, F., Ramirez, P. J., Vidal, A. B., Rodriguez, J. A., & Illas, F. (2014). The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces. Physical Chemistry Chemical Physics, 16(28), 14912-14921. doi:10.1039/c4cp01943a; Posada-Pérez, S., Viñes, F., Rodriguez, J. A., & Illas, F. (2015). Fundamentals of methanol synthesis on metal carbide based catalysts: Activation of CO2 and H2. Topics in Catalysis, 58(2-3), 159-173. doi:10.1007/s11244-014-0355-8; Posada-Pérez, S., Viñes, F., Valero, R., Rodriguez, J. A., & Illas, F. (2017). Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces. Surface Science, 656, 24-32. doi:10.1016/j.susc.2016.10.001; Qi, K. -., Wang, G. -., & Zheng, W. -. (2013). Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory study. Applied Surface Science, 276, 369-376. doi:10.1016/j.apsusc.2013.03.099; Rocha, A. S., Rocha, A. B., & da Silva, V. T. (2010). Benzene adsorption on Mo2C: A theoretical and experimental study. Applied Catalysis A: General, 379(1-2), 54-60. doi:10.1016/j.apcata.2010.02.032; Rodriguez, J. A., Dvorak, J., & Jirsak, T. (2000). Chemistry of thiophene on mo(110), MoCx and MoSx surfaces: Photoemission studies. Surface Science, 457(1), L413-L420. doi:10.1016/S0039-6028(00)00416-7; Schaidle, J. A., Blackburn, J., Farberow, C. A., Nash, C., Steirer, K. X., Clark, J., . . . Ruddy, D. A. (2016). Experimental and computational investigation of acetic acid deoxygenation over oxophilic molybdenum carbide: Surface chemistry and active site identity. ACS Catalysis, 6(2), 1181-1197. doi:10.1021/acscatal.5b01930; Schaidle, J. A., & Thompson, L. T. (2015). Fischer-tropsch synthesis over early transition metal carbides and nitrides: CO activation and chain growth. Journal of Catalysis, 329, 325-334. doi:10.1016/j.jcat.2015.05.020; Schweitzer, N. M., Schaidle, J. A., Ezekoye, O. K., Pan, X., Linic, S., & Thompson, L. T. (2011). High activity carbide supported catalysts for water gas shift. Journal of the American Chemical Society, 133(8), 2378-2381. doi:10.1021/ja110705a; Shi, X. -., Wang, S. -., Wang, H., Deng, C. -., Qin, Z., & Wang, J. (2009). Structure and stability of β-Mo2C bulk and surfaces: A density functional theory study. Surface Science, 603(6), 852-859. doi:10.1016/j.susc.2009.01.041; Shi, Y., Yang, Y., Li, Y. -., & Jiao, H. (2016). 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Journal of Catalysis, 330, 280-287. doi:10.1016/j.jcat.2015.07.023; Xu, W., Ramirez, P. J., Stacchiola, D., & Rodriguez, J. A. (2014). Synthesis of α-MoC1-x and β-MoCy catalysts for CO2 hydrogenation by thermal carburization of mo-oxide in hydrocarbon and hydrogen mixtures. Catalysis Letters, 144(8), 1418-1424. doi:10.1007/s10562-014-1278-5; Zhang, J., Wu, W., & Liu, S. (2014). In situ IR spectroscopic study on the hydrogenation of 1, 3-butadiene on fresh MO2C/γ-A1203 catalyst. China Petroleum Processing and Petrochemical Technology, 16(4), 32-37.; http://hdl.handle.net/11407/4284; reponame:Repositorio Institucional Universidad de Medellín; instname:Universidad de Medellín

Availability: https://doi.org/10.1021/acs.jpcc.7b05442
https://doi.org/10.1002/jcc.20495
https://doi.org/10.1021/acscatal.5b01930
https://doi.org/10.1103/PhysRevB.41.7892
http://hdl.handle.net/11407/4284

Authors: Ospina D.A., Duque C.A., Mora-Ramos M.E., Correa J.D.

Contributors: Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia, Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos, Mexico, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia

Superior Title: Scopus

Subject Terms: Band structure, Benzene, Electromagnetic wave absorption, Electronic structure, Energy gap, Fullerenes, Lattice constants, Light absorption, Molecules, Monolayers, Multilayers, Optical multilayers, Optical properties, Physisorption, Van der Waals forces, Ambient conditions, Dielectric functions, Exchange-correlation functionals, Interband optical absorption, Interlayer distance, Molecular coatings, Small organic molecules, Van Der Waals interactions, Density functional theory

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85038088491&doi=10.1007%2fs10853-017-1910-z&partnerID=40&md5=02736fee6dd9865756ead21c2be75c19; Journal of Materials Science; Geim, A.K., Grigorieva, I.V., Van der Waals heterostructures (2013) Nature, 499 (7459), pp. 419-425; Gupta, A., Sakthivel, T., Seal, S., Recent development in 2D materials beyond graphene (2015) Prog Mater Sci, 73, pp. 44-126; Butler, S.Z., Hollen, S.M., Cao, L., Cui, Y., Gupta, J.A., Gutiérrez, H.R., Heinz, T.F., Goldberger, J.E., Progress, challenges, and opportunities in two-dimensional materials beyond graphene (2013) ACS Nano, 7 (4), pp. 2898-2926; Xu, M., Liang, T., Shi, M., Chen, H., Graphene-like two-dimensional materials (2013) Chem Rev, 113 (5), pp. 3766-3798; Viti, L., Hu, J., Coquillat, D., Knap, W., Tredicucci, A., Politano, A., Vitiello, M.S., Black phosphorus terahertz photodetectors (2015) Adv Mater, 27 (37), pp. 5567-5572; Viti, L., Hu, J., Coquillat, D., Politano, A., Consejo, C., Knap, W., Vitiello, M.S., Heterostructured hbn-bp-hbn nanodetectors at terahertz frequencies (2016) Adv Mater, 28 (34), pp. 7390-7396; Viti, L., Hu, J., Coquillat, D., Politano, A., Knap, W., Vitiello, M.S., Efficient terahertz detection in black-phosphorus nano-transistors with selective and controllable plasma-wave, bolometric and thermoelectric response (2016) Sci Rep, 6 (20), p. 474; Viti, L., Politano, A., Vitiello, M.S., Black phosphorus nanodevices at terahertz frequencies: photodetectors and future challenges (2017) APL Mater, 5 (3), p. 035602; Mitrofanov, O., Viti, L., Dardanis, E., Giordano, M.C., Ercolani, D., Politano, A., Sorba, L., Vitiello, M.S., Near-field terahertz probes with room-temperature nanodetectors for subwavelength resolution imaging (2017) Sci Rep, 7, p. 44240; Ren, X., Lian, P., Xie, D., Yang, Y., Mei, Y., Huang, X., Wang, Z., Yin, X., Properties, preparation and application of black phosphorus/phosphorene for energy storage: a review (2017) J Mater Sci, 52 (17), pp. 10364-10386; Kou, L., Chen, C., Smith, S.C., Phosphorene: fabrication, properties, and applications (2015) J Phys Chem Lett, 6 (14), pp. 2794-2805; Liu, H., Neal, A.T., Zhu, Z., Luo, Z., Xu, X., Tománek, D., Ye, P.D., Phosphorene: an unexplored 2d semiconductor with a high hole mobility (2014) ACS Nano, 8 (4), pp. 4033-4041; Li, L., Yu, Y., Ye, G.J., Ge, Q., Ou, X., Wu, H., Feng, D., Zhang, Y., Black phosphorus field-effect transistors (2014) Nat Nanotechnol, 9 (5), pp. 372-377; Hu, T., Hong, J., First-principles study of metal adatom adsorption on black phosphorene (2015) J Phys Chem C, 119 (15), pp. 8199-8207; Hu, W., Yang, J., Defect in phosphorene (2014) J Phys Chem C, 119 (35), pp. 20474-20480; Pereira, J.M., Katsnelson, M.I., Landau levels of single-layer and bilayer phosphorene (2015) Phys Rev B, 92 (7), p. 075437; Cai, Y., Zhang, G., Zhang, Y.W., Electronic properties of phosphorene/graphene and phosphorene/hexagonal boron nitride heterostructures (2015) J Phys Chem C, 119 (24), pp. 13929-13936; Cai, Y., Ke, Q., Zhang, G., Zhang, Y.W., Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene (2015) J Phys Chem C, 119 (6), pp. 3102-3110; Zhang, R., Li, B., Yang, J., A first-principles study on electron donor and acceptor molecules adsorbed on phosphorene (2015) J Phys Chem C, 119 (5), pp. 2871-2878; Wang, V., Kawazoe, Y., Geng, W.T., Native point defects in few-layer phosphorene (2015) Phys Rev B, 91 (4), p. 045433; Ziletti, A., Carvalho, A., Trevisanutto, P.E., Campbell, D.K., Coker, D.F., Castro Neto, A.H., Phosphorene oxides: bandgap engineering of phosphorene by oxidation (2015) Phys Rev B, 91 (8), p. 085407; Sa, B., Li, Y.L., Qi, J., Ahuja, R., Sun, Z., Strain engineering for phosphorene: the potential application as a photocatalyst (2014) J Phys Chem C, 118 (46), pp. 26560-26568; Ramasubramaniam, A., Muniz, A.R., Ab initio studies of thermodynamic and electronic properties of phosphorene nanoribbons (2014) Phys Rev B, 90 (8), p. 085424; Li, W., Zhang, G., Zhang, Y.W., Electronic properties of edge-hydrogenated phosphorene nanoribbons: a first-principles study (2014) J Phys Chem C, 118 (38), pp. 22368-22372; Padilha, J.E., Fazzio, A., da Silva, A.J.R., van der Waals heterostructure of phosphorene and graphene: tuning the Schottky barrier and doping by electrostatic gating (2015) Phys Rev Lett, 114 (6), p. 066803; Kulish, V.V., Malyi, O.I., Persson, C., Wu, P., Adsorption of metal adatoms on single-layer phosphorene (2015) Phys Chem Chem Phys, 17 (2), pp. 992-1000; Li, P., Appelbaum, I., Electrons and holes in phosphorene (2014) Phys Rev B, 90 (11), p. 115439; Wang, G., Pandey, R., Karna, S.P., Phosphorene oxide: stability and electronic properties of a novel two-dimensional material (2015) Nanoscale, 7 (2), pp. 524-531; Liang, L., Wang, J., Lin, W., Sumpter, B.G., Meunier, V., Pan, M., Electronic bandgap and edge reconstruction in phosphorene materials (2014) Nano Lett, 14 (11), pp. 6400-6406; Ziletti, A., Carvalho, A., Campbell, D.K., Coker, D.F., Castro Neto, A.H., Oxygen defects in phosphorene (2015) Phys Rev Lett, 114 (4), p. 046801; Liu, Q., Zhang, X., Abdalla, L.B., Fazzio, A., Zunger, A., Switching a normal insulator into a topological insulator via electric field with application to phosphorene (2015) Nano Lett, 15 (2), pp. 1222-1228; Guo, H., Lu, N., Dai, J., Wu, X., Zeng, X.C., Phosphorene nanoribbons, phosphorus nanotubes, and van der Waals multilayers (2014) J Phys Chem C, 118 (25), pp. 14051-14059; Das, S., Zhang, W., Demarteau, M., Hoffmann, A., Dubey, M., Roelofs, A., Tunable transport gap in phosphorene (2014) Nano Lett, 14 (10), pp. 5733-5739; Dai, J., Zeng, X.C., Bilayer phosphorene: effect of stacking order on bandgap and its potential applications in thin-film solar cells (2014) J Phys Chem Lett, 5 (7), pp. 1289-1293; Nicotra, G., Mio, A.M., Cupolillo, A., Hu, J., Wei, J., Mao, Z., Deretzis, I., Spinella, C., Stem and eels investigation on black phosphorus at atomic resolution (2015) Microsc Microanal, 21, p. 427; Nicotra, G., Politano, A., Mio, A., Deretzis, I., Hu, J., Mao, Z., Wei, J., Spinella, C., Absorption edges of black phosphorus: a comparative analysis (2016) Physica Status Solidi B, 253 (12), pp. 2509-2514; Gillgren, N., Wickramaratne, D., Shi, Y., Espiritu, T., Yang, J., Hu, J., Wei, J., Watanabe, K., Gate tunable quantum oscillations in air-stable and high mobility few-layer phosphorene heterostructures (2014) 2D Mater, 2 (1), p. 011001; Kim, J.S., Liu, Y., Zhu, W., Kim, S., Wu, D., Tao, L., Dodabalapur, A., Akinwande, D., Toward air-stable multilayer phosphorene thin-films and transistors (2015) Sci Rep, 5, p. 8989; Pei, J., Gai, X., Yang, J., Wang, X., Yu, Z., Choi, D.Y., Luther-Davies, B., Lu, Y., Producing air-stable monolayers of phosphorene and their defect engineering (2016) Nat Commun, 7 (10), p. 450; Politano, A., Vitiello, M., Viti, L., Boukhvalov, D., Chiarello, G., The role of surface chemical reactivity in the stability of electronic nanodevices based on two-dimensional materials beyond graphene and topological insulators (2017) FlatChem, 1, pp. 60-64; Yang, T., Dong, B., Wang, J., Zhang, Z., Guan, J., Kuntz, K., Warren, S.C., Tománek, D., Interpreting core-level spectra of oxidizing phosphorene: theory and experiment (2015) Phys Rev B, 92 (12), pp. 1-6; Castellanos-Gomez, A., Vicarelli, L., Prada, E., Island, J.O., Narasimha-Acharya, K., Blanter, S.I., Groenendijk, D.J., Alvarez, J., Isolation and characterization of few-layer black phosphorus (2014) 2D Mater, 1 (2), p. 025001; Huang, Y., Qiao, J., He, K., Bliznakov, S., Sutter, E., Chen, X., Luo, D., Decker, J., Interaction of black phosphorus with oxygen and water (2016) Chem Mater, 28 (22), pp. 8330-8339; Politano, A., Vitiello, M.S., Viti, L., Hu, J., Mao, Z., Wei, J., Chiarello, G., Boukhvalov, D.W., Unusually strong lateral interaction in the co overlayer in phosphorene-based systems (2016) Nano Res, 9 (9), pp. 2598-2605; Miao, J., Cai, L., Zhang, S., Nah, J., Yeom, J., Wang, C., Air-stable humidity sensor using few-layer black phosphorus (2017) ACS Appl Mater Interfaces, 9 (11), pp. 10019-10026; Shim, J., Oh, S., Kang, D.H., Jo, S.H., Ali, M.H., Choi, W.Y., Heo, K., Kim, M., Phosphorene/rhenium disulfide heterojunction-based negative differential resistance device for multi-valued logic (2016) Nat Commun, 7 (13), p. 413; Mukhopadhyay, T.K., Datta, A., Ordering and dynamics for the formation of two-dimensional molecular crystals on black phosphorene (2017) J Phys Chem C, 121 (18), pp. 10210-10223; Dion, M., Rydberg, H., Schroder, E., Langreth, D.C., Lundqvist, B.I., Van der Waals density functional for general geometries (2004) Phys Rev Lett, 92 (24), p. 246401; Klimeš, J., Bowler, D.R., Michaelides, A., Chemical accuracy for the van der waals density functional (2009) J Phys Condens Matter, 22 (2), p. 022201; Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., The SIESTA method for ab initio order-N materials simulation (2002) J Phys Condens Matter, 14 (11), pp. 2745-2779; Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys Rev Lett, 77 (18), pp. 3865-3868; Liu, H., Neal, A.T., Zhu, Z., Luo, Z., Xu, X., Tománek, D., Ye, P.D., Phosphorene: an unexplored 2D semiconductor with a high hole mobility (2014) ACS Nano, 8 (4), pp. 4033-4041; Tran, V., Soklaski, R., Liang, Y., Yang, L., Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus (2014) Phys Rev B, 89 (23), p. 235319; Ferreira, F., Ribeiro, R., Improvements in the g w and bethe-salpeter-equation calculations on phosphorene (2017) Phys Rev B, 96 (11), p. 115431; 222461; http://hdl.handle.net/11407/4572

Availability: https://doi.org/10.1007/s10853-017-1910-z
http://hdl.handle.net/11407/4572

Authors: Flórez E., Acelas N., Ibargüen C., Mondal S., Cabellos J.L., Merino G., Restrepo A.

Contributors: Departamento de Ciencias Básicas, Universidad de Medellín, Antioquia, Colombia, Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia, Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida Yuc., Mexico

Superior Title: Scopus

Subject Terms: Chemical bonds, Density functional theory, Molecules, Nitrates, Potential energy, Quantum chemistry, Density functional theory methods, Expectation values, Individual structures, Multiple structures, Scientific literature, Sequential hydrations, Structural diversity, Vertical detachment energies, Hydrogen bonds

Relation: http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA15059D#!divAbstract; RSC Advances; http://hdl.handle.net/11407/2870

Availability: https://doi.org/10.1039/c6ra15059d
http://hdl.handle.net/11407/2870

Authors: Jimenez-Orozco C., Florez E., Moreno A., Liu P., Rodriguez J.A.

Contributors: Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia, Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 No 30-65, Medellín, Colombia, Chemistry Department, Brookhaven National Laboratory, Upton, NY, United States

Superior Title: Scopus

Subject Terms: Adsorption, Binding energy, Bins, Carbides, Carbon, Chemical bonds, Electronic properties, Ethylene, Platinum, Titanium carbide, Van der Waals forces, Zirconium compounds, Adsorbate-geometry, Adsorption process, Binding geometries, Bonding mechanism, Ethylene adsorption, Hydrogenation of olefins, Periodic density functional theory, Van der Waals correction, Density functional theory

Relation: Journal of Physical Chemistry C; http://hdl.handle.net/11407/2872

Availability: https://doi.org/10.1021/acs.jpcc.6b03106
http://hdl.handle.net/11407/2872

Authors: Rodríguez-Kessler P.L., Pan S., Florez E., Cabellos J.L., Merino G.

Contributors: Rodríguez-Kessler, P.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico, Pan, S., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico, Florez, E., Departamento de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Cabellos, J.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico, Merino, G., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico

Superior Title: Scopus

Subject Terms: Adsorption, Binary alloys, Density functional theory, Electronic properties, Isomers, Rhodium, Adsorption of no, Adsorption site, Growth algorithms, Lowest energy structure, Silver cluster, Size-dependent reactivity, Stable isomers, Structural evolution, Rhodium alloys

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029376158&doi=10.1021%2facs.jpcc.7b05048&partnerID=40&md5=f446b3c3841d966d659f442e128b9a24; Journal of Physical Chemistry C; Journal of Physical Chemistry C Volume 121, Issue 35, 7 September 2017, Pages 19420-19427; Adamo, C., & Barone, V. (1999). Toward reliable density functional methods without adjustable parameters: The PBE0 model. Journal of Chemical Physics, 110(13), 6158-6170.; Bandyopadhyay, D., & Sen, P. (2010). Density functional investigation of structure and stability of ge n and GenNi (n = 1-20) clusters: Validity of the electron counting rule. Journal of Physical Chemistry A, 114(4), 1835-1842. doi:10.1021/jp905561n; Becerril, D., & Noguez, C. (2015). Adsorption of a methylthio radical on silver nanoparticles: Size dependence. Journal of Physical Chemistry C, 119(20), 10824-10835. doi:10.1021/jp509727q; Bernhardt, T. M., Socaciu-Siebert, L. D., Hagen, J., & Wöste, L. (2005). Size and composition dependence in CO oxidation reaction on small free gold, silver, and binary silver-gold cluster anions. Applied Catalysis A: General, 291(1-2), 170-178. doi:10.1016/j.apcata.2005.02.041; Chen, M., Dyer, J. E., Li, K., & Dixon, D. A. (2013). Prediction of structures and atomization energies of small silver clusters, (ag)n, n < 100. Journal of Physical Chemistry A, 117(34), 8298-8313. doi:10.1021/jp404493w; Dong, R., Chen, X., Zhao, H., Wang, X., Shu, H., Ding, Z., & Wei, L. (2011). Structural, electronic and magnetic properties of AgnFe clusters (n ≤ 15): Local magnetic moment interacting with delocalized electrons. Journal of Physics B: Atomic, Molecular and Optical Physics, 44(3) doi:10.1088/0953-4075/44/3/035102; Duarte, H. A., & Salahub, D. R. (1999). NO adsorption on pd clusters. A density functional study. Topics in Catalysis, 9(3-4), 123-133.; Fournier, R. (2001). Theoretical study of the structure of silver clusters. 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T., & Lievens, P. (2005). Quenching of the magnetic moment of a transition metal dopant in silver clusters. Physical Review Letters, 94(11) doi:10.1103/PhysRevLett.94.113401; Janssens, E., Neukermans, S., Wang, X., Veldeman, N., Silverans, R. E., & Lievens, P. (2005). Stability patterns of transition metal doped silver clusters: Dopant- and size-dependent electron delocalization.European Physical Journal D, 34(1-3), 23-27. doi:10.1140/epjd/e2005-00106-9; Jensen, W. B. (2005). The origin of the 18-electron rule. Journal of Chemical Education, 82(1), 28.; Jin, Y., Maroulis, G., Kuang, X., Ding, L., Lu, C., Wang, J., . . . Ju, M. (2015). Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3-20, Q = 0, ±1). Physical Chemistry Chemical Physics, 17(20), 13590-13597. doi:10.1039/c5cp00728c; Jin, Y., Tian, Y., Kuang, X., Zhang, C., Lu, C., Wang, J., . . . Ju, M. (2015). Ab initio search for global minimum structures of pure and boron doped silver clusters. Journal of Physical Chemistry A, 119(25), 6738-6745. doi:10.1021/acs.jpca.5b03542; Kohaut, S., & Springborg, M. (2016). Structural, energetic, and magnetic properties of agn-mRhm and agm rhn-m clusters with n ≤ 20 and m = 0,1. Journal of Cluster Science, 27(3), 913-933. doi:10.1007/s10876-016-1003-1; Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140(4A), A1133-A1138. doi:10.1103/PhysRev.140.A1133; Kotsifa, A., Halkides, T. I., Kondarides, D. I., & Verykios, X. E. (2002). Activity enhancement of bimetallic rh-Ag/Al2O3 catalysts for selective catalytic reduction of NO by C3H6. Catalysis Letters, 79(1-4), 113-117. doi:10.1023/A:1015308408840; Koyasu, K., Akutsu, M., Mitsui, M., & Nakajima, A. (2005). Selective formation of MSi16 (M = sc, ti, and V). 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Trends in structural, electronic and energetic properties of bimetallic vanadium-gold clusters AunV with n = 1-14. Physical Chemistry Chemical Physics, 13(36), 16254-16264. doi:10.1039/c1cp22078k; Pereiro, M., & Baldomir, D. (2007). Structure of small silver clusters and static response to an external electric field. Physical Review A - Atomic, Molecular, and Optical Physics, 75(3) doi:10.1103/PhysRevA.75.033202; Peyser, L. A., Vinson, A. E., Bartko, A. P., & Dickson, R. M. (2001). Photoactivated fluorescence from individual silver nanoclusters. Science, 291(5501), 103-106. doi:10.1126/science.291.5501.103; Piotrowski, M. J., Piquini, P., Zeng, Z., & Da Silva, J. L. F. (2012). Adsorption of NO on the rh 13, pd 13, ir 13, and pt 13 clusters: A density functional theory investigation. Journal of Physical Chemistry C, 116(38), 20540-20549. doi:10.1021/jp303167b; Ran, Q., Schmude Jr., R. W., Gingerich, K. A., Wilhite, D. W., & Kingcade Jr., J. E. (1993). Dissociation energy and enthalpy of formation of gaseous silver dimer. Journal of Physical Chemistry, 97(32), 8535-8540.; Rao, B. K., & Jena, P. (1999). Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis. Journal of Chemical Physics, 111(5), 1890-1904.; Rodríguez-Kessler, P. L., & Rodríguez-Domínguez, A. R. (2015). Stability of ni clusters and the adsorption of CH4: First-principles calculations. Journal of Physical Chemistry C, 119(22), 12378-12384. doi:10.1021/acs.jpcc.5b01738; Rodríguez-Kessler, P. L., & Rodríguez-Domínguez, A. R. (2015). Structural, electronic, and magnetic properties of AgnCo (n=1-9) clusters: A first-principles study. Computational and Theoretical Chemistry, 1066, 55-61. doi:10.1016/j.comptc.2015.05.009; Rodríguez-Kessler, P. L., & Rodríguez-Domínguez, A. R. (2016). Structures and electronic properties of TinV (n = 1-16) clusters: First-principles calculations. 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Journal of Physical Chemistry A, 120(24), 4231-4240. doi:10.1021/acs.jpca.6b03467; http://hdl.handle.net/11407/4250; reponame:Repositorio Institucional Universidad de Medellín; instname:Universidad de Medellín

Availability: https://doi.org/10.1021/acs.jpcc.7b05048
https://doi.org/10.1063/1.1383288
https://doi.org/10.1063/1.3013557
https://doi.org/10.1039/c5cp00728c
https://doi.org/10.1021/acs.jpca.5b03542
http://hdl.handle.net/11407/4250

Authors: Correa J.D., Cisternas E.

Contributors: Correa, J.D., Departamento de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Cisternas, E., Departamento de Ciencias Físicas, Universidad de la Frontera, Casilla 54 D, Temuco, Chile

Superior Title: Scopus

Subject Terms: Calculations, Density functional theory, Electronic properties, Electronic structure, Fermi level, Heterojunctions, Scanning tunneling microscopy, Van der Waals forces, Ab initio calculations, Density of state, Electronic properties of graphene, Stack configurations, STM images, Total density of state, Van Der Waals interactions, Van Hove singularities, Graphene

Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84971303998&partnerID=40&md5=77a5bd92e260480d52019549a78907e7; Solid State Communications Volume 241, 1 September 2016, Pages 1-6; 381098; http://hdl.handle.net/11407/2465

Availability: https://doi.org/10.1016/j.ssc.2016.05.001
http://hdl.handle.net/11407/2465

Authors: Orellana W., Correa J.D.

Contributors: Departamento de Ciencias Físicas, Universidad Andres Bello, Avenida República 220, Santiago, Chile, Departamento de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia

Superior Title: Scopus

Subject Terms: Binding energy, Calculations, Carbon, Density functional theory, Optical properties, Physisorption, Single-walled carbon nanotubes (SWCN), Stereochemistry, Yarn, Ab initio calculations, Chiral index, Functionalized, n-Type doping, Non-covalent functionalization, Red shift, Tetraphenylporphyrins, Graphene

Relation: http://arxiv.org/abs/1506.00282; Journal of Materials Science, 31 de mayo de 2015,volume 50, issue 2, pp 898-905; 222461; http://hdl.handle.net/11407/1348

Availability: https://doi.org/10.1007/s10853-014-8650-0
http://hdl.handle.net/11407/1348