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dc.contributor.authorFallaque-Najar, Joel
dc.contributor.authorMorales-Gomero, Juan-Carlos
dc.contributor.authorTimón, Vicente
dc.contributor.otherMorales-Gomero, Juan-Carloses_PE
dc.date.accessioned2019-07-08T13:31:27Z
dc.date.available2019-07-08T13:31:27Z
dc.date.issued2019
dc.identifier.citationFallaque, J., Morales-Gomero, J. C. & Timón, V. (2019). A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces. Surface Science, 689, https://doi.org/10.1016/j.susc.2019.121458.es
dc.identifier.issn0039-6028
dc.identifier.urihttp://repositorio.ulima.edu.pe/handle/ulima/8710
dc.descriptionIndexado en Scopuses
dc.description.abstractThe adsorption of ethanol on Au(100), Au(110) and Au(111) surfaces was studied using electronic structure calculations under the scheme of the density functional theory (DFT) with van der Waals corrections, vdW-DF2 and PBE functionals, using numerical atomic orbitals (NAO) basis set implemented in the SIESTA code and plane-waves basis set in the CASTEP code. The lowest physisorption energies using the plane-wave basis set in neutral media were observed at the TOP position in all the surfaces, with values in between -53.35¿kJ.mol-1 and -61.80¿kJ.mol-1. Structurally, the method based on linear combination of atomic orbitals (LCAO) using NAO as basis set gives the best result respect to the ideal bulk. However, the relaxation of the slab is better defined by the plane-wave scheme. Band structure has shown no change in the sp-like bands and the 5d occupied bands with and without the ethanol molecule adsorbed. However, a slight variation was obtained in the unoccupied bands due to the interaction with the lone pair of electrons from the oxygen (non-bonding orbitals).en
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dc.language.isoengen
dc.publisherElsevieren
dc.rightsinfo:eu-repo/semantics/restrictedAccessen
dc.sourceUniversidad de Limaes_PE
dc.sourceRepositorio Institucional - Ulimaes_PE
dc.subjectEtanoles
dc.subjectOro
dc.subjectEthanol
dc.subjectGold
dc.subject.classificationCiencia / Químicaes
dc.subject.classificationIngenierías / Ingeniería química
dc.titleA theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfacesen
dc.typeinfo:eu-repo/semantics/articlees_PE
dc.type.otherArtículo en Scopuses_PE
dc.identifier.journalSurface Science
dc.publisher.countryPaíses Bajoses
dc.description.peer-reviewRevisión por pareses


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