| Kinetic isotope effect of the 16O+ 36O2 and 18O+ 32O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket … Z Sun, D Yu, W Xie, J Hou, R Dawes, H Guo The Journal of Chemical Physics 142 (17), 2015 | 87 | 2015 |
| Revealing the importance of kinetics in N-coordinated dual-metal sites catalyzed oxygen reduction reaction F Wang#, W Xie#, L Yang, D Xie, S Lin Journal of Catalysis 396, 215-223, 2021 | 64 | 2021 |
| Achieving theory–experiment parity for activity and selectivity in heterogeneous catalysis using microkinetic modeling W Xie, J Xu, J Chen, H Wang, P Hu Accounts of Chemical Research 55 (9), 1237-1248, 2022 | 56 | 2022 |
| State-to-state reaction dynamics of 18O+ 32O2 studied by a time-dependent quantum wavepacket method W Xie, L Liu, Z Sun, H Guo, R Dawes The Journal of Chemical Physics 142 (6), 2015 | 54 | 2015 |
| Reversible Hydrogen Spillover at Atomic Interface for Efficient Alkaline Hydrogen Evolution T Chao#, W Xie#, Y Hu#, Y Ge, T Zhao, C Chen, Z Zhang, X Hong, H Jin, ... Energy & Environmental Science, 2024 | 51 | 2024 |
| Quantitative studies of the key aspects in selective acetylene hydrogenation on Pd (111) by microkinetic modeling with coverage effects and molecular dynamics W Xie, J Xu, Y Ding, P Hu ACS Catalysis 11 (7), 4094-4106, 2021 | 51 | 2021 |
| Influence of surface defects on activity and selectivity: a quantitative study of structure sensitivity of Pd catalysts for acetylene hydrogenation W Xie, P Hu Catalysis Science & Technology 11 (15), 5212-5222, 2021 | 23 | 2021 |
| Atomistic insights into the oxidation of flat and stepped platinum surfaces using large-scale machine learning potential-based grand-canonical Monte Carlo J Xu, W Xie, Y Han, P Hu ACS Catalysis 12 (24), 14812-14824, 2022 | 21 | 2022 |
| Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of ZnO for CO/H2 Activation Using Machine Learning-Accelerated First-Principles … Y Han, J Xu, W Xie, Z Wang, P Hu ACS catalysis 13 (8), 5104-5113, 2023 | 17 | 2023 |
| Discovery of a New Solvent Co-Catalyzed Mechanism in Heterogeneous Catalysis: A First-Principles Study with Molecular Dynamics on Acetaldehyde Hydrogenation on Birnessite W Xie#, G Reid#, P Hu JACS Au 2 (2), 328-334, 2022 | 12 | 2022 |
| Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100) MH Lee, J Xu, W Xie The Journal of Physical Chemistry C 126 (16), 6973-6981, 2022 | 10 | 2022 |
| Unravelling the Impact of Metal Dopants and Oxygen Vacancies on Syngas Conversion over Oxides: A Machine Learning-Accelerated Study of CO Activation on Cr-Doped ZnO Surfaces Y Han, J Xu, W Xie, Z Wang, P Hu ACS catalysis 13 (22), 15074-15086, 2023 | 9 | 2023 |
| Leveraging machine learning potentials for in-situ searching of active sites in heterogeneous catalysis X Cheng, C Wu, J Xu, Y Han, W Xie, P Hu Precision Chemistry 2 (11), 570-586, 2024 | 5 | 2024 |
| Insights into coverage-affected selective catalytic oxidation of ethylene on Ag (111) from comprehensive microkinetic analyses Z Wang, W Xie, Y Xu, M Jia, J Xu, P Hu Catalysis Science & Technology 13 (12), 3689-3700, 2023 | 2 | 2023 |
| Developing General Reactive Element-Based Machine Learning Potentials as the Main Computational Engine for Heterogeneous Catalysis C Yang, C Wu, W Xie, D Xie, P Hu | | 2024 |
| Comprehensive understanding of ethylene epoxidation on copper catalysts: a microkinetic study with coverage effects Z Wang, W Xie, Y Xu, Y Han, J Xu, P Hu Catalysis Science & Technology 14 (18), 5291-5303, 2024 | | 2024 |
Peijun HuProfessor, School of Chemistry and Chemical Engineering, Queen's University of BelfastDirección de correo verificada de qub.ac.uk