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dc.contributor.author
Ranea, Victor Alejandro  
dc.date.available
2020-11-19T19:37:06Z  
dc.date.issued
2019-09  
dc.identifier.citation
Ranea, 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.identifier.issn
0009-2614  
dc.identifier.uri
http://hdl.handle.net/11336/118678  
dc.description.abstract
Water 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.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
OXIDO DE VANADIO  
dc.subject
AGUA  
dc.subject
DFT+U  
dc.subject
VAN DER WAALS  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
A DFT+U study of H2O adsorption on the V2O5(0 0 1) surface including van der Waals interactions  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-11-17T16:39:23Z  
dc.journal.volume
730  
dc.journal.pagination
171-178  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina  
dc.journal.title
Chemical Physics Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0009261419304646  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2019.05.060  

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