Ab initio studies of hydrogen desorption from low index magnesium hydride surface

Du, A.J., Smith, Sean C., Yao, X.D., and Lu, G.Q. (2006) Ab initio studies of hydrogen desorption from low index magnesium hydride surface. Surface Science, 600 (9). pp. 1854-1859.

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Abstract

The low index Magnesium hydride surfaces, MgH2(0 0 1) and MgH2(1 1 0), have been studied by ab intio Density Functional Theory (DFT) calculations. It was found that the MgH2(1 1 0) surface is more stable than MgH2(0 0 1) surface, which is in good agreement with the experimental observation. The H2 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(0 0 1) surface. The pathway for recombinative desorption of one in-plane and one bridging H atom from the MgH2(1 1 0) surface was found to be the lowest energy barrier amongst those computed (172 KJ/mol) and is in good agreement with the experimental estimates.

Item ID: 3908
Item Type: Article (Refereed Research - C1)
Keywords: hydrogen storage; catalyst; Mg; DFT
ISSN: 0039-6028
Date Deposited: 19 Nov 2009 03:13
FoR Codes: 10 TECHNOLOGY > 1007 Nanotechnology > 100799 Nanotechnology not elsewhere classified @ 30%
09 ENGINEERING > 0904 Chemical Engineering > 090407 Process Control and Simulation @ 40%
09 ENGINEERING > 0912 Materials Engineering > 091202 Composite and Hybrid Materials @ 30%
SEO Codes: 85 ENERGY > 8506 Energy Storage, Distribution and Supply > 850699 Energy Storage, Distribution and Supply not elsewhere classified @ 50%
85 ENERGY > 8598 Environmentally Sustainable Energy Activities > 859899 Environmentally Sustainable Energy Activities not elsewhere classified @ 40%
85 ENERGY > 8507 Energy Conservation and Efficiency > 850702 Energy Conservation and Efficiency in Transport @ 10%
Citation Count from Web of Science Web of Science 29
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