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Computer modelling of V2O5: Surface structures, crystal morphology and ethene sorption

Sayle, D.C. (1996) Computer modelling of V2O5: Surface structures, crystal morphology and ethene sorption. Journal of Materials Chemistry, 6 (4). pp. 653-660. ISSN 09599428 (ISSN). (doi:10.1039/jm9960600653) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46838)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
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Abstract

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.

Item Type: Article
DOI/Identification number: 10.1039/jm9960600653
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J. Mater. Chem. [Field not mapped to EPrints] AD - Royal Institute of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 21 Jan 2015 16:00 UTC
Last Modified: 09 Mar 2023 11:33 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46838 (The current URI for this page, for reference purposes)

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