A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces

Hermansson, Kersti and Baudin, Micael and Ensing, Bernd and Alfredsson, Maria and Wojcik, Mark (1998) A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces. Journal of Chemical Physics, 109 (17). pp. 7515-7521. ISSN 0021-9606. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1063/1.477409

Abstract

2D periodic ab initio calculations have been performed for H-2 interacting with a temperature-reconstructed MgO(lll) surface, created from a molecular dynamics (MD) simulation at 300 K. The temperature effects involve both a long-time reconstruction of the surface and instantaneous vibrational displacements. Chemisorption energies of similar to 60 mu J/mol were found. Comparisons with adsorption on ideal and relaxed MgO(lll) slabs show that the physi- and chemisorption properties for the H-2/MgO(111) system are very sensitive to small topological details in the surface structure. The large surface reconstruction at 300 K involves drastic changes of the surface's adsorption properties. We also find that a low coordination number of the surface ions is not sufficient to make the site attractive for chemisorption. (C) 1998 American Institute of Physics. [S0021-9606(98)50136-5].

Item Type: Article
Subjects: Q Science > QA Mathematics (inc Computing science) > QA 76 Software, computer programming,
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:46
Last Modified: 28 Apr 2014 14:24
Resource URI: http://kar.kent.ac.uk/id/eprint/26097 (The current URI for this page, for reference purposes)
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