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- Title
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening.
- Authors
Tsai, Charlie; Lee, Kyoungjin; Yoo, Jong; Liu, Xinyan; Aljama, Hassan; Chen, Leanne; Dickens, Colin; Geisler, Taylor; Guido, Chris; Joseph, Thomas; Kirk, Charlotte; Latimer, Allegra; Loong, Brandon; McCarty, Ryan; Montoya, Joseph; Power, Lasana; Singh, Aayush; Willis, Joshua; Winterkorn, Martin; Yuan, Mengyao
- Abstract
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. Graphical Abstract: [Figure not available: see fulltext.]
- Subjects
CHEMICAL decomposition; WATER chemistry; TRANSITION metals; CATALYTIC activity; DENSITY functional theory
- Publication
Catalysis Letters, 2016, Vol 146, Issue 4, p718
- ISSN
1011-372X
- Publication type
Article
- DOI
10.1007/s10562-016-1708-7