Authors: Liu, Junxian, Wang, Ziyun, Kou, Liangzhi, Gu, Yuantong
Superior Title: ACS Sustainable Chemistry and Engineering
Subject Terms: Catalyst design, Density functional theory simulations, Electrocatalysis and photocatalysis, Hydrogen evolution reaction, Layered materials
File Description: application/pdf
Relation: https://eprints.qut.edu.au/237554/1/123188298.pdf; Liu, Junxian, Wang, Ziyun, Kou, Liangzhi, & Gu, Yuantong (2023) Mechanism Exploration and Catalyst Design for Hydrogen Evolution Reaction Accelerated by Density Functional Theory Simulations. ACS Sustainable Chemistry and Engineering, 11(2), pp. 467-481.; http://purl.org/au-research/grants/arc/DP200102546; http://purl.org/au-research/grants/arc/DP190101607; https://eprints.qut.edu.au/237554/; Centre for Materials Science; Faculty of Science; Faculty of Engineering; School of Mechanical, Medical & Process Engineering
Authors: Ju, Lin, Liu, Junxian, Wang, Minghui, Yang, Shenbo, Liu, Shuli
Superior Title: Frontiers of Physics
Subject Terms: CN monolayer, charge modulation, density functional theory, hydrogen storage
Relation: https://rdcu.be/dB4cE; Ju, Lin, Liu, Junxian, Wang, Minghui, Yang, Shenbo, & Liu, Shuli (2024) Modulation of charge in C9N4 monolayer for a high-capacity hydrogen storage as a switchable strategy. Frontiers of Physics, 19(4), Article number: 43208.; https://eprints.qut.edu.au/247468/; Faculty of Engineering; School of Mechanical, Medical & Process Engineering
Authors: Hinsch, Jack Jon, Liu, Junxian, White, Jessica Jein, Wang, Yun
Superior Title: Catalysts
Subject Terms: density functional theory, dissociation, high-Miller-index surface, nanoparticles, oxygen reduction reaction
File Description: application/pdf
Relation: https://eprints.qut.edu.au/234754/1/114468466.pdf; Hinsch, Jack Jon, Liu, Junxian, White, Jessica Jein, & Wang, Yun (2022) The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction. Catalysts, 12(6), Article number: 576.; https://eprints.qut.edu.au/234754/
Authors: Xiao, Ye, Shang, J., Kou, L. Z., Li, Chun
Superior Title: Applied Mathematics and Mechanics (English Edition)
Subject Terms: density functional theory (DFT), nanowire, O317.3, O342, surface effect, surface relaxation, surface stress
File Description: application/pdf
Relation: https://eprints.qut.edu.au/231232/1/110259430.pdf; Xiao, Ye, Shang, J., Kou, L. Z., & Li, Chun (2022) Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model. Applied Mathematics and Mechanics (English Edition), 43(2), pp. 219-232.; https://eprints.qut.edu.au/231232/; Centre for Materials Science; Faculty of Science; Faculty of Engineering; School of Mechanical, Medical & Process Engineering
Authors: Mackinnon, Ian, Almutairi, Alanoud, Alarco, Jose
Contributors: Velazquez Arcos, Juan Manuel
Superior Title: Real Perspectives of Fourier Transforms and Current Developments in Superconductivity
Subject Terms: Fermi energy, Fermi surface, Density Functional Theory, Reciprocal space, parabolic equations, phonon dispersions, Transition temperature, Magnesium diboride
File Description: application/pdf
Relation: https://eprints.qut.edu.au/227260/1/103745591.pdf; Mackinnon, Ian, Almutairi, Alanoud, & Alarco, Jose (2021) Insights from systematic DFT calculations on superconductors. In Velazquez Arcos, Juan Manuel (Ed.) Real Perspectives of Fourier Transforms and Current Developments in Superconductivity. In-Tech, London, UK.; https://eprints.qut.edu.au/227260/; Centre for Materials Science; Centre for Clean Energy Technologies & Practices; Faculty of Science; School of Chemistry & Physics; School of Earth & Atmospheric Sciences
Authors: Wasalathilake, Kimal, Hapuarachchi, Sashini Neushika Sue, Zhao, Yinbo, Fernando, Joseph, Chen, Hao, Nerkar, Jawahar, Golberg, Dmitri, Zhang, Shanqing, Yan, Cheng
Superior Title: ACS Applied Energy Materials
Subject Terms: 3D framework, Capacity, Density functional theory, Li-ion battery, Solid electrolyte interface, silicon, anode, graphene, simulations
File Description: application/pdf
Relation: https://eprints.qut.edu.au/197183/1/134559.pdf; Wasalathilake, Kimal, Hapuarachchi, Sashini Neushika Sue, Zhao, Yinbo, Fernando, Joseph, Chen, Hao, Nerkar, Jawahar, Golberg, Dmitri, Zhang, Shanqing, & Yan, Cheng (2020) Unveiling the Working Mechanism of Graphene Bubble Film/Silicon Composite Anodes in Li-Ion Batteries: From Experiment to Modeling. ACS Applied Energy Materials, 3(1), pp. 521-531.; http://purl.org/au-research/grants/arc/DP180102003; http://purl.org/au-research/grants/arc/FL160100089; https://eprints.qut.edu.au/197183/; Centre for Materials Science; Institute for Future Environments; Science & Engineering Faculty; Faculty of Science; School of Chemistry & Physics; School of Mechanical, Medical & Process Engineering
Superior Title: Computational Materials Science
Subject Terms: Bond length, Density Functional Theory, Simulation, zeolite N, DFT, Mulliken partial charges
File Description: application/pdf
Relation: https://eprints.qut.edu.au/132498/7/132498.pdf; Khosravi Nasab, Monireh, Murthy, Vinuthaa, & Mackinnon, Ian (2020) Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N. Computational Materials Science, 171, Article number: 109225.; https://eprints.qut.edu.au/132498/; Centre for Clean Energy Technologies & Practices; Institute for Future Environments; Science & Engineering Faculty; Faculty of Science; School of Earth & Atmospheric Sciences
Authors: Ju, Lin, Bie, Mei, Tang, Xiao, Shang, Jing, Kou, Liangzhi
Superior Title: ACS Applied Materials and Interfaces
Subject Terms: carrier separation, density functional theory calculations, Janus monolayer, photocatalysis, water splitting
File Description: application/pdf
Relation: https://eprints.qut.edu.au/208806/1/76049053.pdf; Ju, Lin, Bie, Mei, Tang, Xiao, Shang, Jing, & Kou, Liangzhi (2020) Janus WSSe Monolayer: An Excellent Photocatalyst for Overall Water Splitting. ACS Applied Materials and Interfaces, 12(26), pp. 29335-29343.; https://eprints.qut.edu.au/208806/; Centre for Materials Science; Science & Engineering Faculty; Faculty of Science; School of Mechanical, Medical & Process Engineering
Authors: Cui, Qianyi, Qin, Gangqiang, Wang, Weihua, Geethalakshmi, K., Du, Aijun, Sun, Qiao
Superior Title: Applied Surface Science
Subject Terms: CO2 conversion, Density functional theory, Electrochemical reduction, Two-dimensional metal organic framework, CO conversion
File Description: application/pdf
Relation: https://eprints.qut.edu.au/132765/1/novel%20two%20dimensional.pdf; Cui, Qianyi, Qin, Gangqiang, Wang, Weihua, Geethalakshmi, K., Du, Aijun, & Sun, Qiao (2020) Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study. Applied Surface Science, 500, Article number: 143993 1-8.; https://eprints.qut.edu.au/132765/; Centre for Materials Science; Institute for Future Environments; Science & Engineering Faculty; Faculty of Science; School of Chemistry & Physics
Authors: Liu, Lifei, Kou, Liangzhi, Wang, Yifeng, Lu, Chunhua, Hu, Xiaohui
Superior Title: Nanotechnology
Subject Terms: BCN, density functional theory, effective mass, electronic properties, strain engineering
File Description: application/pdf
Relation: https://eprints.qut.edu.au/208820/1/76049119.pdf; Liu, Lifei, Kou, Liangzhi, Wang, Yifeng, Lu, Chunhua, & Hu, Xiaohui (2020) Electronic and effective mass modulation in 2D BCN by strain engineering. Nanotechnology, 31(45), Article number: 455702.; https://eprints.qut.edu.au/208820/; Centre for Materials Science; Science & Engineering Faculty; Faculty of Science; School of Mechanical, Medical & Process Engineering
Authors: Qin, Gangqiang, Wang, Weihua, Du, Aijun, Sun, Qiao
Superior Title: Journal of Molecular Structure
Subject Terms: Density functional theory, Functionalized, Hexagonal boron nitride monolayer, Uranyl ion capture
File Description: application/pdf
Relation: https://eprints.qut.edu.au/132763/1/functionalised.pdf; Qin, Gangqiang, Wang, Weihua, Du, Aijun, & Sun, Qiao (2020) Functionalized boron nitride monolayer as a promising material for uranyl ion capture: A first-principles study. Journal of Molecular Structure, 1200, Article number: 1270801-6.; https://eprints.qut.edu.au/132763/; Centre for Materials Science; Institute for Future Environments; Science & Engineering Faculty; Faculty of Science; School of Chemistry & Physics
Authors: Kour, Gurpreet, Mao, Xin, Du, Aijun
Superior Title: ChemNanoMat
Subject Terms: (Rate limiting step (RLS), Carbon monoxide (CO), Density functional theory (DFT), Single-atom catalysis (SAC)
File Description: application/pdf
Relation: https://eprints.qut.edu.au/205631/1/69403537.pdf; Kour, Gurpreet, Mao, Xin, & Du, Aijun (2020) Single copper atoms supported on ZnS as an efficient catalyst for electrochemical reduction of CO to CH3OH. ChemNanoMat, 6(12), pp. 1806-1811.; http://purl.org/au-research/grants/arc/DP170103598; https://eprints.qut.edu.au/205631/; Centre for Materials Science; Science & Engineering Faculty; Faculty of Science; School of Chemistry & Physics
Authors: Han, Yun, Xu, Hongzhe, Li, Qin, Du, Aijun, Yan, Xuecheng
Superior Title: Frontiers in Chemistry
Subject Terms: carbon-based materials, density functional theory, descriptor, electrocatalysis, molecular dynamics
Relation: Han, Yun, Xu, Hongzhe, Li, Qin, Du, Aijun, & Yan, Xuecheng (2023) DFT-assisted low-dimensional carbon-based electrocatalysts design and mechanism study: a review. Frontiers in Chemistry, 11, Article number: 1286257.; http://purl.org/au-research/grants/arc/DP210100331; http://purl.org/au-research/grants/arc/DP210100721; https://eprints.qut.edu.au/244998/; Centre for Materials Science; Faculty of Science; School of Chemistry & Physics
Authors: Yin, Hanqing, Du, Aijun
Superior Title: ChemPhysMater
Subject Terms: Density functional theory, Hydrogen evolution reaction, Low-dimensional carbon, Orbital interface
Relation: Yin, Hanqing & Du, Aijun (2023) Activating the hydrogen evolution reaction in low-dimensional carbon by partial hydrogenation: Role of the hybrid sp2-sp3 orbital interface. ChemPhysMater, 2(2), pp. 180-184.; http://purl.org/au-research/grants/arc/DP210100721; https://eprints.qut.edu.au/238583/; Centre for Materials Science; Faculty of Science; School of Chemistry & Physics
Authors: Han, Yu, Mao, X., Yan, X., Wu, Qingsheng, Xu, H., Fang, Q., Jia, Yong, Yao, X., Li, Q., Du, A.
Superior Title: Materials Today Chemistry
Subject Terms: Carbon nanotube, Charge transfer, Density functional theory, Hydrogen evolution reaction, Transition metal
Relation: Han, Yu, Mao, X., Yan, X., Wu, Qingsheng, Xu, H., Fang, Q., Jia, Yong, Yao, X., Li, Q., & Du, A. (2023) Carbon nanotubes encapsulated transition metals for efficient hydrogen evolution reaction: coupling effect of 3d orbital and π-bond. Materials Today Chemistry, 30, Article number: 101573.; http://purl.org/au-research/grants/arc/DP210100331; http://purl.org/au-research/grants/arc/DP210100721; https://eprints.qut.edu.au/240474/; Centre for Materials Science; Faculty of Science; School of Chemistry & Physics
Authors: Li, Xiaopeng, Zhang, Hongping, Zhan, Haifei, Tang, Youhong
Superior Title: Nanomaterials
Subject Terms: calcium silicate hydrate, density functional theory, doping, mechanical property, structural optimization design, tobermorite
Relation: Li, Xiaopeng, Zhang, Hongping, Zhan, Haifei, & Tang, Youhong (2023) Structural and Mechanical Properties of Doped Tobermorite. Nanomaterials, 13(16), Article number: 2279.; https://eprints.qut.edu.au/242506/; Faculty of Engineering; School of Mechanical, Medical & Process Engineering
Authors: Patil, Amar M., Moon, Sunil, Seo, Youngho, Roy, Sanjib B., Jadhav, Arti A., Dubal, Deepak P., Kang, Keonwook, Jun, Seong Chan
Superior Title: Small
Subject Terms: 2D MXene, density functional theory (DFT) simulations, in situ Nb-doping, metal–organic-frameworks, ultrahigh energy density extrinsic pseudocapacitors
Relation: Patil, Amar M., Moon, Sunil, Seo, Youngho, Roy, Sanjib B., Jadhav, Arti A., Dubal, Deepak P., Kang, Keonwook, & Jun, Seong Chan (2023) Reconfiguring the Electronic Structure of Heteroatom Doped Carbon Supported Bimetallic Oxide@Metal Sulfide Core–Shell Heterostructure via In Situ Nb Incorporation toward Extrinsic Pseudocapacitor. Small, 19(5), Article number: 2205491.; https://eprints.qut.edu.au/243316/; Centre for Materials Science; Faculty of Science; School of Chemistry & Physics
Authors: Ahmed, Muhammad, Kour, Gurpreet, Sun, Ziqi, Du, Aijun, Mao, Xin
Superior Title: Nanomaterials
Subject Terms: aryl-L (L = Br, CCH, Cl, COCH, NO, t-butyl), density functional theory, electrocatalyst, hydrogen evolution reaction, hydrogen-binding Gibbs free energy, sp2–sp3 hybrid interface
Relation: Ahmed, Muhammad, Kour, Gurpreet, Sun, Ziqi, Du, Aijun, & Mao, Xin (2023) Activating Hydrogen Evolution Reaction on Carbon Nanotube via Aryl Functionalisation: The Role of Hybrid sp2–sp3 Interface and Curvature. Nanomaterials, 13(14), Article number: 2122.; http://purl.org/au-research/grants/arc/DP210100721; https://eprints.qut.edu.au/242301/; Centre for Materials Science; Faculty of Science; School of Chemistry & Physics
Authors: Alarco, Jose, Mackinnon, Ian
Contributors: Stavrou, V N
Superior Title: Phonons in low dimensional structures
Subject Terms: Raman spectroscopy, deformation potential, density functional theory, electronic band structures, metal diboride, phonon anomaly, phonon dispersions, superconductivity, superlattice
File Description: application/pdf
Relation: https://eprints.qut.edu.au/123802/1/Alarco%26Mackinnon%202018%20IntechOpen%20Chapter.pdf; Alarco, Jose & Mackinnon, Ian (2018) Phonon dispersions as indicators of dynamic symmetry reduction in superconductors. In Stavrou, V N (Ed.) Phonons in low dimensional structures. IntechOpen, United Kingdom, pp. 75-103.; https://eprints.qut.edu.au/123802/; Institute for Future Environments; Science & Engineering Faculty; School of Chemistry, Physics & Mechanical Engineering
Authors: Yang, Haoyu
Subject Terms: Adsorption Energy, CO2 Reduction Reaction, Convolutional Neural Network, Density Functional Theory, Descriptor, Electronic Density of States, Linear Scaling Relation, Limiting Potential, Single-Atom Catalyst, Two-Dimensional
File Description: application/pdf
Relation: https://eprints.qut.edu.au/241290/1/Haoyu%2BYang-Thesis.pdf; Yang, Haoyu (2023) Descriptor-guided screening and understanding of 2D substrate supported single atomic CO2RR electrocalysts. Master of Philosophy thesis, Queensland University of Technology.; https://eprints.qut.edu.au/241290/; Faculty of Science; School of Chemistry & Physics