Sorption of ethene and ethane on the V2O5(001)/TiO2(001) anatase interface |
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| Authors: | D C Sayle C R A Catlow M A Perrin P Nortier |
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| Affiliation: | (1) Royal Institution of Great Britain, 21 Albemarle Street, W1X4BS London, UK;(2) Centre de Recherche de Rhône-Poulenc, 52 Rue de la Haie Coq, 93308 Aubervilliers, France |
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| Abstract: | Simulation techniques have been employed to investigate the differences in the low energy adsorption configurations of ethene and ethane on the TiO2 supported and unsupported V2O5(001) surface. We find that the ethene molecule approaches much closer to thesupported V2O5(001) surface which is reflected in the 40 kj mol–1 higher adsorption energy. The low energy adsorption configuration located for ethane on the supported V2O5 shows that the molecule does not approach as close to the supported V2O5 surface as does ethene, resulting in the adsorption energy of ethane being 52 kJ mol–1 lower than that of ethene on the supported V2O5 surface. |
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| Keywords: | selective oxidation V2O5 catalysts computation simulation |
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