Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening

Density functional theory calculations are used to investigate thermal water decomposition over the close-packed (111), stepped (211), and open (100) facets of transition metal surfaces. A descriptor-based approach is used to determine that the (211) facet leads to the highest possible rates. As a result, a range of 96 binary alloys were screened for their potential activity and a rate control analysis was performed to assess how the overall rate could be improved.