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

Du, A.J., Smith, Sean C., Yao, X.D., & 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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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.

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ID Code: 61163
Item Type: Journal Article
Refereed: Yes
Keywords: ab initio, hydrogen desorption, magnesium hydride, surface relaxation, Ab initio density functional calculations
DOI: 10.1016/j.susc.2006.02.019
ISSN: 0039-6028
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2006 Elsevier BV * North-Holland
Deposited On: 08 Jul 2013 04:23
Last Modified: 30 Jul 2013 00:11

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