| Density functional study of oxygen on Cu (100) and Cu (110) surfaces X Duan, O Warschkow, A Soon, B Delley, C Stampfl Physical Review B 81 (7), 075430, 2010 | 180 | 2010 |
| Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation XM Duan, C Stampfl, MMM Bilek, DR McKenzie Physical Review B 79 (23), 235208, 2009 | 78 | 2009 |
| A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer YD Chen, S Yu, WH Zhao, SF Li, XM Duan Physical Chemistry Chemical Physics 20 (19), 13473-13477, 2018 | 61 | 2018 |
| Defect complexes and cluster doping of InN: First-principles investigations XM Duan, C Stampfl Physical Review B 79 (3), 035207, 2009 | 58 | 2009 |
| Organic intercalation engineering of quasi-2D Dion–Jacobson α-CsPbI 3 perovskites Z Fang, M Shang, Y Zheng, T Zhang, Z Du, G Wang, X Duan, KC Chou, ... Materials Horizons 7 (4), 1042-1050, 2020 | 57 | 2020 |
| Electrical and optical behaviors of SiC (GeC)/MoS 2 heterostructures: a first principles study YC Rao, S Yu, XM Duan Physical Chemistry Chemical Physics 19 (26), 17250-17255, 2017 | 56 | 2017 |
| Prediction of MoO2 as high capacity electrode material for (Na, K, Ca)-ion batteries YC Rao, S Yu, X Gu, XM Duan Applied Surface Science 479, 64-69, 2019 | 53 | 2019 |
| Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles XM Duan, C Stampfl Physical Review B 77 (11), 115207, 2008 | 53 | 2008 |
| Electrostatic interaction assisted synthesis of a CdS/BCN heterostructure with enhanced photocatalytic effects Y Zheng, X Hou, Q Li, Z Fang, T Yang, T Liang, X Duan, M Shang, ... Journal of Materials Chemistry C 8 (5), 1803-1810, 2020 | 51 | 2020 |
| Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles XM Duan, C Stampfl Physical Review B 79 (17), 174202, 2009 | 49 | 2009 |
| Computational and experimental imaging of Mn defects on GaAs (110) cross-sectional surfaces A Stroppa, X Duan, M Peressi, D Furlanetto, S Modesti Physical Review B 75 (19), 195335, 2007 | 45 | 2007 |
| Boron-Doped g-C6N6 Layer as a Metal-Free Photoelectrocatalyst for N2 Reduction Reaction ZQ Chu, C Stampfl, XM Duan The Journal of Physical Chemistry C 123 (47), 28739-28743, 2019 | 37 | 2019 |
| C 2 N: an excellent catalyst for the hydrogen evolution reaction S Yu, YC Rao, HH Wu, XM Duan Physical Chemistry Chemical Physics 20 (44), 27970-27974, 2018 | 36 | 2018 |
| Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors XM Duan, C Stampfl, MMM Bilek, DR McKenzie, SH Wei Physical Review B 83 (8), 085202, 2011 | 36 | 2011 |
| Strain Engineering of a Defect-Free, Single-Layer MoS2 Substrate for Highly Efficient Single-Atom Catalysis of CO Oxidation Y Zhu, K Zhao, J Shi, X Ren, X Zhao, Y Shang, X Xue, H Guo, X Duan, ... ACS applied materials & interfaces 11 (36), 32887-32894, 2019 | 35 | 2019 |
| Net W monolayer: A high-performance electrode material for Li-ion batteries S Yu, YC Rao, SF Li, XM Duan Applied Physics Letters 112 (5), 2018 | 34 | 2018 |
| Steering the chemistry of carbon oxides on a NiCu catalyst E Vesselli, E Monachino, M Rizzi, S Furlan, X Duan, C Dri, A Peronio, ... Acs Catalysis 3 (7), 1555-1559, 2013 | 31 | 2013 |
| Catalytic role of pre-adsorbed CO in platinum-based catalysts: the reduction of SO 2 by CO on Pt l Au m (CO) n GP Gao, SH Wei, X Gu, XM Duan Physical Chemistry Chemical Physics 15 (31), 12846-12851, 2013 | 25 | 2013 |
| Theoretical design of a strain-controlled nanoporous CN membrane for helium separation YC Rao, ZQ Chu, X Gu, XM Duan Computational Materials Science 161, 53-57, 2019 | 22 | 2019 |
| Catalytic Reduction of SO2 by CO over PtlAum(CO)n: A First-Principles Investigation GP Gao, SH Wei, XM Duan The Journal of Physical Chemistry C 116 (47), 24930-24934, 2012 | 21 | 2012 |
