Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19215
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dc.contributor.authorStashans, A.es_ES
dc.contributor.authorTorres, J.es_ES
dc.contributor.authorViteri, R.es_ES
dc.date.accessioned2017-06-16T22:03:09Z-
dc.date.available2017-06-16T22:03:09Z-
dc.date.issued2006-06-01es_ES
dc.date.submitted10/01/2006es_ES
dc.identifier10.1002/qua.20922es_ES
dc.identifier.isbn207608es_ES
dc.identifier.other10.1002/qua.20922es_ES
dc.identifier.urihttp://dspace.utpl.edu.ec/handle/123456789/19215-
dc.description.abstractUsing a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUC) model, ethanol, CH3CH2OH, adsorption on the SrTiO3 (001) surfaces is studied, considering both cubic and tetragonal lattices of the crystal. The investigation is carried out for the ethanol molecule as a whole complex and considering its decomposition into the ethylene and water. The structural and electronic effects involved in the adsorption are discussed. The obtained results predict a higher possibility of ethanol adsorption on the Ti-O2 face of the SrTiO3 (001) surfaces for both crystallographic lattices. The favored ethanol adsorption as a whole complex testifies the possibility of the ethanol molecule formation from the ethylene and water on the SrTiO3 (001) surface with the former acting as a catalyst. © 2006 Wiley Periodicals, Inc.es_ES
dc.languageIngléses_ES
dc.subjectAdsorptiones_ES
dc.titleEthanol adsorption on SrTiO3 surfaceses_ES
dc.typeArticlees_ES
dc.publisherInternational Journal of Quantum Chemistryes_ES
Appears in Collections:Artículos de revistas Científicas



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