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Ab initio studies of hydrogen desorption from low index magnesium hydride surface
Du, A. J., Smith, S. 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: 1854-1859.
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| Author(s) |
Du, A. J.
Smith, S. C.
Yao, X. D.
Lu, G. Q.
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| Title |
Ab initio studies of hydrogen desorption from low index magnesium hydride surface
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| Journal name |
Surface Science
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| Publication date |
2006
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| Volume number |
600
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| Issue number |
9
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| ISSN |
0039-6028
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| Start page |
1854
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| End page |
1859
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| Total pages |
6
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| Editor(s) |
C. T. Campbell
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| Place of publication |
Amsterdam
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| Publisher |
Elsevier BV, North-Holland
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| Collection year |
2006
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| Subject |
C1
291804 Nanotechnology
670799 Other
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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 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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| Keyword(s) |
Chemistry, Physical
Physics, Condensed Matter
Ab Initio Density Functional Calculations
Desorption
Surface Relaxation
Total-energy Calculations
Augmented-wave Method
Elastic Band Method
Storage Properties
Composite-materials
Saddle-points
Basis-set
Mgh2
Sorption
Kinetics
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