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.


Author Du, A. J.
Smith, S. C.
Yao, X. D.
Lu, G. Q.
Title Ab initio studies of hydrogen desorption from low index magnesium hydride surface
Journal name Surface Science  (ERA 2012 Listed)    (ERA 2010 Rank B)   Check publisher's open access policy
Publication date 2006
Sub-type Article
DOI 10.1016/j.susc.2006.02.019
Volume number 600
Issue number 9
ISSN 0039-6028
Start page 1854
End page 1859
Total pages 6
Editor C. T. Campbell
Place of publication Amsterdam
Publisher Elsevier BV, North-Holland
Collection year 2006
Language eng
Subject C1
291804 Nanotechnology
670799 Other
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.
Keyword 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
Q-Index Code C1

 
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Created: Wed, 15 Aug 2007, 08:01:23 EST