Journal article
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. 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.
Language: | English |
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Publisher: | Springer US |
Year: | 2016 |
Pages: | 718-724 |
ISSN: | 1572879x and 1011372x |
Types: | Journal article |
DOI: | 10.1007/s10562-016-1708-7 |