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  • Ab intio Studies of Hydrogen Desorption from Low Index Magnesium Hydride Surface

    Author(s)
    Du, AJ
    Smith, Sean C
    Yao, XD
    Lu, GQ
    Griffith University Author(s)
    Yao, Xiangdong
    Year published
    2006
    Metadata
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    Abstract
    The low index Magnesium hydride surfaces, MgH2(001) and MgH2(110), have been studied by ab intio Density Functional Theory (DFT) calculations. It was found that the MgH2(110) surface is more stable than MgH2(001) surface, which is in good agreement with the experimental observation. The H-2 desorption barriers vary depending on the crystalline surfaces that are exposed and also the specific H atom sites involved-they are found to be generally high, due to the thermodynamic stability of the MgH2, system, and are larger for the MgH2(001) surface. The pathway for recombinative desorption of one in-plane and one bridging H atom ...
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    The low index Magnesium hydride surfaces, MgH2(001) and MgH2(110), have been studied by ab intio Density Functional Theory (DFT) calculations. It was found that the MgH2(110) surface is more stable than MgH2(001) surface, which is in good agreement with the experimental observation. The H-2 desorption barriers vary depending on the crystalline surfaces that are exposed and also the specific H atom sites involved-they are found to be generally high, due to the thermodynamic stability of the MgH2, system, and are larger for the MgH2(001) surface. The pathway for recombinative desorption of one in-plane and one bridging H atom from the MgH2(110) surface was found to be the lowest energy barrier amongst those computed (172 KJ/mol) and is in good agreement with the experimental estimates. (c) 2006 Elsevier B.V. All rights reserved.
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    Journal Title
    Surface Science
    Volume
    600
    Issue
    9
    DOI
    https://doi.org/10.1016/j.susc.2006.02.019
    Subject
    Condensed matter physics
    Quantum physics
    Solid state chemistry
    Physical properties of materials
    Physical chemistry
    Other environmental sciences not elsewhere classified
    Publication URI
    http://hdl.handle.net/10072/58385
    Collection
    • Journal articles

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