Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of ZnO for CO/H2 Activation Using Machine Learning-Accelerated First-Principles Simulations

sites) is almost invariable, while the activity of the generated OV sites is strongly dependent on the concentration of the OVs. It is also found that OV distributions on the surface can considerably affect the reactions; the barrier of C-O bond dissociation is significantly reduced when the OVs are aligned along the [12̅10] direction. These findings may be general in the systems with metal oxides in heterogeneous catalysis and may have significant impacts on the field of catalyst design by regulating the concentration and distribution of the OVs.