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

Catalysis Letters volume 146, pages718–724(2016)Cite this article

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.

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Acknowledgments

The authors thank the US Department of Energy, Office of Basic Energy Sciences.

Author contributions

This Project was carried out as part of the course “Electronic Structure Theory and Applications to Chemical Kinetics” (CHEMENG 444/ENERGY 256) from the Department of Chemical Engineering and the Department of Energy Resources Engineering at Stanford University. CT, KL, JW, and JKN designed the project. CT, KL, JSY, HA, LDC, CD, TG, CG, TJ, CK, AL, XL, BL, RM, JHM, LP, AS, JW, MW, MY, ZJZ carried out the calculations and performed the analysis.

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    Affiliations

    1. Department of Chemical Engineering, Stanford University, Stanford, CA, USA

      Charlie Tsai, Jong Suk Yoo, Xinyan Liu, Hassan Aljama, 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, Zhi-Jian Zhao & Jens K. Nørskov

    2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, USA

      Charlie Tsai, Jong Suk Yoo, Xinyan Liu, Hassan Aljama, Leanne D. Chen, Colin F. Dickens, Charlotte S. Kirk, Allegra A. Latimer, Joseph H. Montoya, Aayush R. Singh, Zhi-Jian Zhao & Jens K. Nørskov

    3. Department of Energy Resources Engineering, Stanford University, Stanford, CA, USA

      Kyoungjin Lee, Mengyao Yuan & Jennifer Wilcox

    4. Department of Chemistry, Stanford University, Stanford, CA, USA

      Leanne D. Chen

    5. Department of Geological Sciences, Stanford, CA, USA

      Ryan J. McCarty

    6. Department of Civil and Environmental Engineering, Stanford, CA, USA

      Lasana Power

    7. Department of Mechanical Engineering, Stanford University, Stanford, CA, USA

      Martin M. Winterkorn

    8. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, China

      Zhi-Jian Zhao

    9. Collaborative Innovation Center of Chemical Science and Engineering, Tianjin, China

      Zhi-Jian Zhao

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    1. Charlie Tsai
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    Correspondence to Jens K. Nørskov.

    Additional information

    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, and Mengyao Yuan have contributed equally to this work.

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    Tsai, C., Lee, K., Yoo, J.S. et al. Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. Catal Lett 146, 718–724 (2016). https://doi.org/10.1007/s10562-016-1708-7

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    Keywords

    • Heterogeneous catalysis
    • Kinetic modeling
    • DFT