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


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2016-04

AUTHORS

Charlie Tsai, Kyoungjin Lee, Jong Suk Yoo, Xinyan Liu, Hassan Aljama, Leanne D. Chen, Colin F. Dickens, Taylor S. Geisler, Chris J. Guido, Thomas M. Joseph, Charlotte S. Kirk, Allegra A. Latimer, Brandon Loong, Ryan J. McCarty, Joseph H. Montoya, Lasana Power, Aayush R. Singh, Joshua J. Willis, Martin M. Winterkorn, Mengyao Yuan, Zhi-Jian Zhao, Jennifer Wilcox, Jens K. Nørskov

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. More... »

PAGES

718-724

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s10562-016-1708-7

DOI

http://dx.doi.org/10.1007/s10562-016-1708-7

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1053486433


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