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  • First-Principles Determination of Active Sites of Ni Metal-Based Electrocatalysts for Hydrogen Evolution Reaction

    Author(s)
    Dong, Yujuan
    Dang, Jingshuang
    Wang, Wenliang
    Yin, Shiwei
    Wang, Yun
    Griffith University Author(s)
    Wang, Yun
    Year published
    2018
    Metadata
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    Abstract
    The determination of active sites of materials is essential for the molecular design of high-performance catalysts. In this study, the first-principles method is applied to investigate the active sites of low-cost Ni metal-based electrocatalysts for hydrogen evolution reactions (HER), which is a promising alternative to expensive Pt metal-based catalysts. The adsorption of hydrogen on different sites of pristine and partially oxidized Ni(111) surface is investigated. All of the possible configurations have been systematically investigated here with the consideration of their Boltzmann distribution. Using the Gibbs free energy ...
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    The determination of active sites of materials is essential for the molecular design of high-performance catalysts. In this study, the first-principles method is applied to investigate the active sites of low-cost Ni metal-based electrocatalysts for hydrogen evolution reactions (HER), which is a promising alternative to expensive Pt metal-based catalysts. The adsorption of hydrogen on different sites of pristine and partially oxidized Ni(111) surface is investigated. All of the possible configurations have been systematically investigated here with the consideration of their Boltzmann distribution. Using the Gibbs free energy of intermediate H atoms (ΔGH*) as a descriptor, it is found that the ΔGH* increases with the increase of the coverage of oxygen atoms. The slightly oxidized surface Ni atoms are theoretically identified to be the best catalytic centers for the electrocatalytic HERs when the coverage of oxygen is considerably low. On the basis of the analyses of Bader charge distribution and density of states, our results reveal that the superior performance of the slightly oxidized surface Ni atoms can be ascribed to the optimal electronic properties.
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    Journal Title
    ACS Applied Materials and Interfaces
    Volume
    10
    Issue
    46
    DOI
    https://doi.org/10.1021/acsami.8b12573
    Subject
    Chemical sciences
    Other chemical sciences not elsewhere classified
    Engineering
    Publication URI
    http://hdl.handle.net/10072/382431
    Collection
    • Journal articles

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