Applications

1. Lee, M.-H.; Xu, J.; Xie, W. Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100). J. Phys. Chem. C 2022, 126, 6973-6981.

2. Xu, J.; Xie, W.; Han, Y.; Hu, P. Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo. ACS Catal. 2022, 12, 14812-14824.

3. Han, Y.; Xu, J.; Xie, W.; Wang, Z.; Hu, P. Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of Zno for CO/H(2) Activation Using Machine Learning-Accelerated First-Principles Simulations. ACS Catal. 2023, 13, 5104-5113.