Hermansson, K. and Baudin, M. and Ensing, B. and Alfredsson, M. and Wojcik, M. (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.
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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].
|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:||20 May 2011 23:59|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/26097 (The current URI for this page, for reference purposes)|
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