A DFT+U study of H2O adsorption on the V2O5(0 0 1) surface including van der Waals interactions

dc.creatorRanea, Victor Alejandro
dc.date.accessioned2020-11-19T19:37:06Z
dc.date.accessioned2022-10-15T16:59:26Z
dc.date.available2020-11-19T19:37:06Z
dc.date.available2022-10-15T16:59:26Z
dc.date.created2020-11-19T19:37:06Z
dc.date.issued2019-09
dc.identifierRanea, Victor Alejandro; A DFT+U study of H2O adsorption on the V2O5(0 0 1) surface including van der Waals interactions; Elsevier Science; Chemical Physics Letters; 730; 9-2019; 171-178
dc.identifier0009-2614
dc.identifierhttp://hdl.handle.net/11336/118678
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4412436
dc.description.abstractWater adsorption on the V2O5(0 0 1) surface has been studied using density functional theory including van der Waals interactions (London dispersion interactions). Results reveal that molecular adsorption takes place via the oxygen atom bound to a naked vanadium atom. Water dimer and tetramer formed are stable adsorption configurations. The energy gap between the valence and conduction bands is not strongly correlated with the amount of adsorbed water. Such results are of great importance to test the potential use of the V2O5(0 0 1) surface as sensor for hazardous molecules in atmospheric conditions and in catalysis.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0009261419304646
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2019.05.060
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectOXIDO DE VANADIO
dc.subjectAGUA
dc.subjectDFT+U
dc.subjectVAN DER WAALS
dc.titleA DFT+U study of H2O adsorption on the V2O5(0 0 1) surface including van der Waals interactions
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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