Authors: Jarrin, Thomas, de Bruin, Theodorus, Chizallet, Céline
Contributors: IFP Energies nouvelles (IFPEN), IFP Energies Nouvelles. Grant Number: ENER440GENCI-CINES. Grant Number: A0020806134Common Research laboratory CARMENENS de Lyon, CNRS, IFPEN, Claude Bernard Lyon 1Sorbonne UniversityUniversity of Strasbourg
Superior Title: ISSN: 1867-3899 ; ChemCatChem ; https://ifp.hal.science/hal-04180001 ; ChemCatChem, 2023, 15 (3), pp.e202201302. ⟨10.1002/cctc.202201302⟩.
Subject Terms: zeolites, external surface, catalysis, acidity, Density Functional Theory, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-04180001; https://ifp.hal.science/hal-04180001; https://ifp.hal.science/hal-04180001/document; https://ifp.hal.science/hal-04180001/file/Stability%20and%20Acidity%20of%20sites.pdf
Authors: Fialho-Batista, Ana, Teresa, Pigeon, Thomas, Meyet, Jordan, Wisser, Dorothea, Rivallan, Mickael, Gajan, David, Catita, Leonor, Diehl, Fabrice, Gay, Anne-Sophie, Chizallet, Céline, Lesage, Anne, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Centre de RMN à très hauts champs de Lyon (CRMN), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016), ANR-10-EQPX-0047,SENS,RMN de Surface Exalté par Polarisation Dynamique Nucléaire(2010)
Superior Title: ISSN: 2155-5435.
Subject Terms: γ-alumina, Nuclear Magentic Resonnance, Density Functional Theory, Hydroxyl, Edge, Chlorine, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-04128183; https://ifp.hal.science/hal-04128183; https://ifp.hal.science/hal-04128183/document; https://ifp.hal.science/hal-04128183/file/Structure%20Location%20and%20Spatial%20Proximities%20of%20Hydroxyls%20on%20%CE%B3%20Alumina%20Crystallites%20by%20High%20Resolution%20Solid%20State%20NMR%20and%20DFT%20Modeling%20%20Why%20Edges%20Hold%20the%20Key.pdf
Availability:
https://doi.org/10.1021/acscatal.3c00495
https://ifp.hal.science/hal-04128183
https://ifp.hal.science/hal-04128183/document
https://ifp.hal.science/hal-04128183/file/Structure%20Location%20and%20Spatial%20Proximities%20of%20Hydroxyls%20on%20%CE%B3%20Alumina%20Crystallites%20by%20High%20Resolution%20Solid%20State%20NMR%20and%20DFT%20Modeling%20%20Why%20Edges%20Hold%20the%20Key.pdf
Authors: Pigeon, Thomas, Chizallet, Céline, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), IFPEN (ENER440), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 0021-9517.
Subject Terms: gamma-alumina, boehmite, topotactic transformation, density functional theory, surfaces, hydroxyls, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, [SDE]Environmental Sciences
Relation: hal-03562740; https://ifp.hal.science/hal-03562740; https://ifp.hal.science/hal-03562740/document; https://ifp.hal.science/hal-03562740/file/Revisiting%20%CE%B3-Alumina%20Surface%20Models%20through%20the%20Topotactic%20Transformation%20of%20Boehmite%20Surfaces.pdf
Availability:
https://doi.org/10.1016/j.jcat.2021.11.011
https://ifp.hal.science/hal-03562740
https://ifp.hal.science/hal-03562740/document
https://ifp.hal.science/hal-03562740/file/Revisiting%20%CE%B3-Alumina%20Surface%20Models%20through%20the%20Topotactic%20Transformation%20of%20Boehmite%20Surfaces.pdf
Authors: Schweitzer, Jean-Marc, Rey, Jérôme, Bignaud, Charles, Bučko, Tomáš, Raybaud, Pascal, Moscovici-Mirande, Maïlys, Portejoie, Frédéric, James, Christophe, Bouchy, Christophe, Chizallet, Céline
Contributors: IFP Energies nouvelles (IFPEN), École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL), Comenius University in Bratislava, Slovak Academy of Science Bratislava (SAS), Ifpen (Ener 440) & GENCI-IDRIS (A0060806134)
Superior Title: ISSN: 2155-5435.
Subject Terms: hydroisomerization, alkene, zeolite, density functional theory, kinetic modeling, multiscale modeling, [CHIM]Chemical Sciences, [SDE]Environmental Sciences
Relation: hal-03602099; https://ifp.hal.science/hal-03602099; https://ifp.hal.science/hal-03602099/document; https://ifp.hal.science/hal-03602099/file/Multiscale%20Modeling%20as%20a%20Tool%20for%20the%20Prediction%20of%20Catalytic%20Performances%20%20The%20Case%20of%20n-Heptane%20Hydroconversion%20in%20a%20Large-Pore%20Zeolite.pdf
Availability:
https://doi.org/10.1021/acscatal.1c04707
https://ifp.hal.science/hal-03602099
https://ifp.hal.science/hal-03602099/document
https://ifp.hal.science/hal-03602099/file/Multiscale%20Modeling%20as%20a%20Tool%20for%20the%20Prediction%20of%20Catalytic%20Performances%20%20The%20Case%20of%20n-Heptane%20Hydroconversion%20in%20a%20Large-Pore%20Zeolite.pdf
Authors: Chizallet, Céline
Contributors: IFP Energies nouvelles (IFPEN)
Superior Title: ISSN: 1022-5528.
Subject Terms: Density functional theory, multi-scale modeling, descriptors, industry, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, [SDE]Environmental Sciences
Relation: hal-03601921; https://ifp.hal.science/hal-03601921; https://ifp.hal.science/hal-03601921/document; https://ifp.hal.science/hal-03601921/file/Achievements%20and%20Expectations%20in%20the%20Field%20of%20Computational%20Heterogeneous%20Catalysis%20in%20an%20Innovation%20Context.pdf
Availability:
https://doi.org/10.1007/s11244-021-01489-y
https://ifp.hal.science/hal-03601921
https://ifp.hal.science/hal-03601921/document
https://ifp.hal.science/hal-03601921/file/Achievements%20and%20Expectations%20in%20the%20Field%20of%20Computational%20Heterogeneous%20Catalysis%20in%20an%20Innovation%20Context.pdf
Authors: Sahu, Amit, Steinmann, Stephan, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 0021-9517.
Subject Terms: MoS2 catalystγ-alumina, Activation, Sulfidation, Reduction, Diffusion, Growth, Mo-oxide, Oxysulfide, MoS3, Density functional theory, Mechanism, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, [SDE]Environmental Sciences
Relation: hal-03650986; https://ifp.hal.science/hal-03650986; https://ifp.hal.science/hal-03650986/document; https://ifp.hal.science/hal-03650986/file/Genesis%20of%20MoS2%20from%20Model-Mo-Oxide%20Precursors%20Supported%20on%20%CE%B3-Alumina.pdf
Authors: Kennes, Koen, Kubarev, Alexey, Demaret, Coralie, Treps, Laureline, Delpoux, Olivier, Rivallan, Mickael, Guillon, Emmanuelle, Méthivier, Alain, de Bruin, Theodorus, Gomez, Axel, Harbuzaru, Bogdan, Roeffaers, Maarten, B. J., Chizallet, Céline
Contributors: IFP Energies nouvelles (IFPEN), Faculty of BioScience Engineering KU Leuven, Belgium, Catholic University of Leuven = Katholieke Universiteit Leuven (KU Leuven), École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL), HPC resources were used from GENCI-IDRIS (grant A0060806134) and IFPEN (ENER440).
Superior Title: ISSN: 2155-5435.
Subject Terms: zeolite, shaping, alumina, silica, fluorescence microscopy, density functional theory, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-03715021; https://ifp.hal.science/hal-03715021; https://ifp.hal.science/hal-03715021/document; https://ifp.hal.science/hal-03715021/file/Multiscale%20Visualization%20and%20Quantification%20of%20the%20Effect%20of%20Binders%20on%20the%20Acidity%20of%20Shaped%20Zeolites.pdf
Availability:
https://doi.org/10.1021/acscatal.2c02152
https://ifp.hal.science/hal-03715021
https://ifp.hal.science/hal-03715021/document
https://ifp.hal.science/hal-03715021/file/Multiscale%20Visualization%20and%20Quantification%20of%20the%20Effect%20of%20Binders%20on%20the%20Acidity%20of%20Shaped%20Zeolites.pdf
Contributors: Comenius University in Bratislava, Slovak Academy of Sciences (SAS), IFP Energies nouvelles (IFPEN), MG and TB acknowledge support from IFP Energies nouvelles within the project ”Ab initio Molecular Dynamics Investigation of the Reactivity of Zeolites” and from the Slovak Research and Development Agency under the contracts No. VEGA-1/0777/19 and APVV-20–0127.
Superior Title: ISSN: 0021-9517.
Subject Terms: Acidic zeolites, Dehydration, Isomerization, Alcohol, Biobutanol, Energy span concept, Free energy of activation, Density functional theory, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, [SDE]Environmental Sciences
Relation: hal-03777822; https://ifp.hal.science/hal-03777822; https://ifp.hal.science/hal-03777822/document; https://ifp.hal.science/hal-03777822/file/Monomolecular%20Mechanisms%20of%20Isobutanol%20Conversion%20to%20Butenes%20Catalyzed%20by%20Acidic%20Zeolites%20Alcohol%20Isomerization%20as%20a%20Key%20to%20the%20Production%20of%20Linear%20Butenes.pdf
Availability:
https://doi.org/10.1016/j.jcat.2022.07.025
https://ifp.hal.science/hal-03777822
https://ifp.hal.science/hal-03777822/document
https://ifp.hal.science/hal-03777822/file/Monomolecular%20Mechanisms%20of%20Isobutanol%20Conversion%20to%20Butenes%20Catalyzed%20by%20Acidic%20Zeolites%20Alcohol%20Isomerization%20as%20a%20Key%20to%20the%20Production%20of%20Linear%20Butenes.pdf
Authors: Sangnier, Alexis, Genty, Eric, Iachella, Mathilde, Sautet, Philippe, Raybaud, Pascal, Matrat, Mickaël, Dujardin, Christophe, Chizallet, Céline
Contributors: Institut Carnot IFPEN Transports Energie, IFP Energies nouvelles (IFPEN), Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), École normale supérieure de Lyon (ENS de Lyon), University of California (UC)
Superior Title: ISSN: 2155-5435.
Subject Terms: Density Functional Theory, Carbon monoxide adsorption, TPD, platinum subnanometric particles, AEIR, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-03500445; https://ifp.hal.science/hal-03500445; https://ifp.hal.science/hal-03500445/document; https://ifp.hal.science/hal-03500445/file/Thermokinetic%20and%20Spectroscopic%20Mapping%20of%20Carbon%20Monoxide%20Adsorption%20on%20Highly%20Dispersed%20Pt%20%CE%B3-Al2O3.pdf
Availability:
https://doi.org/10.1021/acscatal.1c04262
https://ifp.hal.science/hal-03500445
https://ifp.hal.science/hal-03500445/document
https://ifp.hal.science/hal-03500445/file/Thermokinetic%20and%20Spectroscopic%20Mapping%20of%20Carbon%20Monoxide%20Adsorption%20on%20Highly%20Dispersed%20Pt%20%CE%B3-Al2O3.pdf
Contributors: IFP Energies nouvelles (IFPEN), Laboratoire de Réactivité de Surface (LRS), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), ANR-14-CE08-0019,SLIMCAT,Interface solide-liquide à l'échelle moléculaire pour la catalyse(2014)
Superior Title: ISSN: 0021-9517.
Subject Terms: GI-EXAFS, Density functional theory, Cobalt, Alpha-alumina, Grafting, [PHYS]Physics [physics]
Relation: hal-03176305; https://hal.sorbonne-universite.fr/hal-03176305; https://hal.sorbonne-universite.fr/hal-03176305/document; https://hal.sorbonne-universite.fr/hal-03176305/file/Manuscript-revision-with-annotations.pdf
Authors: Hühn, Adrian, Wisser, Dorothea, Corral Valero, Manuel, Roy, Teddy, Rivallan, Mickaël, Catita, Leonor, Lesage, Anne, Michel, Carine, Raybaud, Pascal
Contributors: Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), IFP Energies nouvelles (IFPEN), Centre de RMN à très hauts champs de Lyon (CRMN), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 2155-5435.
Subject Terms: γ-alumina, phosphate, polyphosphate, density functional theory, chemical shift, nuclear magnetic resonance spectroscopy, DNP SENS, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-03374313; https://hal.science/hal-03374313; https://hal.science/hal-03374313/document; https://hal.science/hal-03374313/file/StructuralPhosphate.pdf
Authors: Dumon, Alexandre, Sahu, Amit, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 0021-9517.
Subject Terms: hydrodesulfurization, dibenzothiophene, hydrogenolysis, beta-elimination, CoMoS, edge sites, density functional theory, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-03596645; https://ifp.hal.science/hal-03596645; https://ifp.hal.science/hal-03596645/document; https://ifp.hal.science/hal-03596645/file/Manuscript-DBT.pdf
Authors: Sahu, Amit, Steinmann, Stephan, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 1528-7483.
Subject Terms: Oligomers, Chemical structure, Extended X-ray absorption fine structure, Infrared light, Cluster chemistry, MoS 3 polytypes, MoS 2, density functional theory, Infra-Red, Thermochemistry, Growth, [CHIM]Chemical Sciences
Relation: hal-03120168; https://ifp.hal.science/hal-03120168; https://ifp.hal.science/hal-03120168/document; https://ifp.hal.science/hal-03120168/file/PaperMoS3c.pdf
Authors: Valero, Manuel Corral, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-14-CE08-0019,SLIMCAT,Interface solide-liquide à l'échelle moléculaire pour la catalyse(2014), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 0021-9517.
Subject Terms: density functional theory, catalyst preparation, catalyst activation, alumina, additives, metals, Sulfides, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-03001978; https://ifp.hal.science/hal-03001978; https://ifp.hal.science/hal-03001978/document; https://ifp.hal.science/hal-03001978/file/Computational%20Chemistry%20Approaches.pdf
Contributors: IFP Energies nouvelles (IFPEN), École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)
Superior Title: ISSN: 2155-5435.
Subject Terms: pyridine, Density Functional Theory, zeolites, external surface, acid sites, [CHIM.CATA]Chemical Sciences/Catalysis, [SDE]Environmental Sciences
Relation: hal-02552741; https://ifp.hal.science/hal-02552741; https://ifp.hal.science/hal-02552741/document; https://ifp.hal.science/hal-02552741/file/Environment%20Stability%20and%20Acidity.pdf
Authors: Abidi, Nawras, Sahu, Amit, Raybaud, Pascal, Steinmann, Stephan
Contributors: Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), IFP Energies nouvelles (IFPEN), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 2155-5435.
Subject Terms: MoS3, Hydrogen Evolution Reaction, Grand-Canonical Density Functional Theory, Proton Coupled Electron Transfer, MoS, [CHIM]Chemical Sciences, [SDE]Environmental Sciences
Relation: hal-04394853; https://ifp.hal.science/hal-04394853; https://ifp.hal.science/hal-04394853/document; https://ifp.hal.science/hal-04394853/file/Electrochemical%20Potential-Dependent%20Stability%20and%20Activity%20of%20MoS3%20during%20the%20Hydrogen%20Evolution%20Reaction.pdf
Availability:
https://doi.org/10.1021/acscatal.3c03292
https://ifp.hal.science/hal-04394853
https://ifp.hal.science/hal-04394853/document
https://ifp.hal.science/hal-04394853/file/Electrochemical%20Potential-Dependent%20Stability%20and%20Activity%20of%20MoS3%20during%20the%20Hydrogen%20Evolution%20Reaction.pdf
Authors: Bin Jassar, Mohammed, Michel, Carine, Abada, Sara, de Bruin, Theodorus, Tant, Sylvain, Nieto-Draghi, Carlos, Steinmann, Stephan
Contributors: Stellantis (Centre technique de Carrières-sous-Poissy), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), IFP Energies nouvelles (IFPEN)
Superior Title: ISSN: 2574-0962 ; ACS Applied Energy Materials ; https://ifp.hal.science/hal-04172957 ; ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩.
Subject Terms: Lithium-Metal Battery, Solid Electrolyte Interphase, Density Functional Theory, Kinetic Monte Carlo Simulation, Calendar Aging, [CHIM]Chemical Sciences, [SDE]Environmental Sciences
Relation: hal-04172957; https://ifp.hal.science/hal-04172957; https://ifp.hal.science/hal-04172957/document; https://ifp.hal.science/hal-04172957/file/A%20Joint%20DFT-KMC%20Study%20to%20Model%20Ethylene%20Carbonate%20Decomposition%20Reactions%20SEI%20Formation%20Growth%20and%20Capacity%20Loss%20During%20Calendar%20Aging%20of%20Li-Metal%20Batteries.pdf
Availability:
https://doi.org/10.1021/acsaem.3c00372
https://ifp.hal.science/hal-04172957
https://ifp.hal.science/hal-04172957/document
https://ifp.hal.science/hal-04172957/file/A%20Joint%20DFT-KMC%20Study%20to%20Model%20Ethylene%20Carbonate%20Decomposition%20Reactions%20SEI%20Formation%20Growth%20and%20Capacity%20Loss%20During%20Calendar%20Aging%20of%20Li-Metal%20Batteries.pdf
Authors: Batista, Ana T.F., Wisser, Dorothea, Pigeon, Thomas, Gajan, David, Diehl, Fabrice, Rivallan, Mickael, Catita, Leonor, Gay, Anne-Sophie, Lesage, Anne, Chizallet, Céline, Raybaud, Pascal
Contributors: IFP Energies nouvelles (IFPEN), Centre de RMN à très hauts champs de Lyon (CRMN), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Superior Title: ISSN: 0021-9517.
Subject Terms: alumina, density functional theory, edge, hydroxyls, NMR spectroscopy, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-02333915; https://ifp.hal.science/hal-02333915; https://ifp.hal.science/hal-02333915/document; https://ifp.hal.science/hal-02333915/file/Beyond%20y-Al2O3%20Crystallite.pdf
Authors: Foppa, Lucas, Larmier, Kim, Comas-Vives, Aleix
Contributors: Laboratory of Inorganic Chemistry ETH Zürich (LAC), Department of Chemistry and Applied Biosciences ETH Zürich (D-CHAB), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology Zürich (ETH Zürich)- Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology Zürich (ETH Zürich), IFP Energies nouvelles (IFPEN)
Superior Title: ISSN: 0009-4293 ; CHIMIA ; https://hal-ifp.archives-ouvertes.fr/hal-02152446 ; CHIMIA, Schweizerische Chemische Gesellschaft, 2019, 73 (4), pp.239-244. ⟨10.2533/chimia.2019.239⟩.
Subject Terms: Metal/oxide interfaces, Microkinetic modeling, Supported metal nanoparticle catalysts, Density functional theory, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-02152446; https://hal-ifp.archives-ouvertes.fr/hal-02152446; https://hal-ifp.archives-ouvertes.fr/hal-02152446/document; https://hal-ifp.archives-ouvertes.fr/hal-02152446/file/What%20can%20we%20learn%20from%20first%20Principles.pdf
Authors: Caron, Fabien, Rivallan, Mickael, Humbert, Severine, Daudin, Antoine, Raybaud, Pascal, Bordiga, Silvia
Contributors: IFP Energies nouvelles (IFPEN), Università degli studi di Torino = University of Turin (UNITO), This work was performed using HPC resources from GENCI-IDRIS-CINES (Grant 2017-A0020806134) and the IFPEN supercomputer (ENER110).
Superior Title: ISSN: 0021-9517.
Subject Terms: CoMoS, Silica, Alumina, Density functional theory, Infrared, NO, MoS2, Hydrodesulfurization, [CHIM.CATA]Chemical Sciences/Catalysis
Relation: hal-01980690; https://ifp.hal.science/hal-01980690; https://ifp.hal.science/hal-01980690/document; https://ifp.hal.science/hal-01980690/file/Active%20Sites%20Speciation%20rev.pdf