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  • The Role of Ti as a Catalyst for the Dissociation of Hydrogen on a Mg(0001) Surface

    Author(s)
    Du, AJ
    Smith, SC
    Yao, XD
    Lu, GQ
    Griffith University Author(s)
    Yao, Xiangdong
    Year published
    2005
    Metadata
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    Abstract
    In this paper, the dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. The calculated dissociation barrier of hydrogen molecule on a pure Mg(0001) surface (1.05 eV) is in good agreement with comparable theoretical studies. For the Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Ti. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition ...
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    In this paper, the dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. The calculated dissociation barrier of hydrogen molecule on a pure Mg(0001) surface (1.05 eV) is in good agreement with comparable theoretical studies. For the Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Ti. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.
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    Journal Title
    The Journal of Physical Chemistry B
    Volume
    109
    Issue
    38
    DOI
    https://doi.org/10.1021/jp052804c
    Subject
    Physical sciences
    Chemical sciences
    Solid state chemistry
    Physical properties of materials
    Engineering
    Publication URI
    http://hdl.handle.net/10072/39471
    Collection
    • Journal articles

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