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

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 YuanZhi Jian Zhao, Jennifer Wilcox, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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.

Original languageEnglish
JournalCATALYSIS LETTERS
Volume146
Issue number4
Pages (from-to)718-724
ISSN1011-372X
DOIs
Publication statusPublished - 2016
Externally publishedYes

Keywords

  • DFT
  • Heterogeneous catalysis
  • Kinetic modeling

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