Computer modelling of V2O5 : surface structures, crystal morphology and ethene sorption
In: Journal of material chemistry, Jg. 6 (1996), Heft 4, S. 653-660
Online
academicJournal
- print, 24 ref
Zugriff:
We report simulations of the surface structures and crystal morphologies of V2O5. The V2O5(001) surface is calculated to be the most stable, dominating the morphology. The low-energy adsorption sites of ethene on the V2O5(001),(200) and (301) surfaces are identified. The ethene molecule is observed to approach closer to the exposed ions on the (301) surface compared with those on the (001) or (200) surfaces, which is reflected in the binding energy of the ethene on the V2O5(301) surface being 44 kJ mol-1 greater than on the V2O5(001) surface and 54 kJ mol-1 greater than on the V2O5(200) surface.
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Computer modelling of V2O5 : surface structures, crystal morphology and ethene sorption
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Autor/in / Beteiligte Person: | SAYLE, D. C ; GAY, D. H ; ROHL, A. L ; CATLOW, C. R. A ; HARDING, J. H ; PERRIN, M. A ; NORTIER, P |
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Zeitschrift: | Journal of material chemistry, Jg. 6 (1996), Heft 4, S. 653-660 |
Veröffentlichung: | Cambridge: Royal Society of Chemistry, 1996 |
Medientyp: | academicJournal |
Umfang: | print, 24 ref |
ISSN: | 0959-9428 (print) |
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