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

Research output: Contribution to journalJournal article – Annual report year: 2016Researchpeer-review

Without internal affiliation

  • Author: Tsai, Charlie

    Stanford University

  • Author: Lee, Kyoungjin

    Stanford University

  • Author: Yoo, Jong Suk

    Stanford University

  • Author: Liu, Xinyan

    Stanford University, United States

  • Author: Aljama, Hassan

    Stanford University

  • Author: Chen, Leanne D.

    SLAC National Accelerator Laboratory, United States

  • Author: Dickens, Colin F.

    Stanford University

  • Author: Geisler, Taylor S.

    Stanford University

  • Author: Guido, Chris J.

    Stanford University

  • Author: Joseph, Thomas M.

    Stanford University

  • Author: Kirk, Charlotte S.

    Stanford University

  • Author: Latimer, Allegra A.

    Stanford University

  • Author: Loong, Brandon

    Stanford University

  • Author: McCarty, Ryan J.

    Stanford University

  • Author: H. Montoya, Joseph

    Stanford University

  • Author: Power, Lasana

    Stanford University

  • Author: Singh, Aayush R.

    Stanford University

  • Author: Willis, Joshua J.

    Stanford University

  • Author: Winterkorn, Martin M.

    Stanford University

  • Author: Yuan, Mengyao

    Stanford University

  • Author: Zhao, Zhi Jian

    Stanford University

  • Author: Wilcox, Jennifer

    Stanford University

  • Author: Nørskov, Jens K.

    Stanford University

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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
CitationsWeb of Science® Times Cited: No match on DOI

    Research areas

  • DFT, Heterogeneous catalysis, Kinetic modeling

ID: 160477386