A DF-vdW study of the CH4 adsorption on different Ni surfaces

Vista senzilla d'ítem
dc.contributor.authorGonzález, Silvia
dc.contributor.authorViñes Solana, Francesc
dc.contributor.authorGarcía, Juan Fernando
dc.contributor.authorErazo, Yody
dc.contributor.authorIllas i Riera, Francesc
dc.date.accessioned2020-06-16T11:03:51Z
dc.date.available2020-06-16T11:03:51Z
dc.date.issued2014-03-19
dc.date.updated2020-06-16T11:03:51Z
dc.description.abstractA systematic density functional (DF) theory based study of methane (CH4) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included to properly described the weak molecular interaction of CH4 with the Ni metal surfaces. The surfaces are represented by a periodic supercell approach and several sites and molecular orientations have been explored with one, two and three H atoms pointing towards the surface. Although all adsorption energy values are small, taking into account dispersion terms allows one to distinguish the effect of the surface structure on methane adsorption.
dc.format.extent5 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec648562
dc.identifier.issn0039-6028
dc.identifier.urihttps://hdl.handle.net/2445/165774
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1016/j.susc.2014.03.012
dc.relation.ispartofSurface Science, 2014, vol. 625, p. 64-68
dc.relation.urihttps://doi.org/10.1016/j.susc.2014.03.012
dc.rights(c) Elsevier B.V., 2014
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationAdsorció
dc.subject.classificationQuímica quàntica
dc.subject.classificationTeoria del funcional de densitat
dc.subject.otherAdsorption
dc.subject.otherQuantum chemistry
dc.subject.otherDensity functionals
dc.titleA DF-vdW study of the CH4 adsorption on different Ni surfaces
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/acceptedVersion

Fitxers

Paquet original

Mostrant 1 - 1 de 1
Miniatura
Nom:
648562.pdf
Mida:
3.4 MB
Format:
Adobe Portable Document Format
Descarregar

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)