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dc.contributor.authorToledo, Felipe Silva
dc.contributor.authorLizana, Ignacio
dc.contributor.authorBuljan, Antonio
dc.contributor.authorZárate, Ximena
dc.contributor.authorPecchi, Gina A.
dc.contributor.authorDelgado, Eduardo
dc.date.accessioned2020-10-14T14:24:20Z
dc.date.available2020-10-14T14:24:20Z
dc.date.issued2021-02-15
dc.identifier10.1016/j.molstruc.2020.129333
dc.identifier.issn00222860
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6940
dc.description.abstractThe adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites is addressed by DFT calculations within the molecular cluster approach. The results show that the mode of adsorption depend on the type of isomer, cis or trans. The cis isomer adsorbs through the interaction of both oxygen atoms of furfural with the surface, while the trans isomer interacts only through the carbonyl oxygen. The partial substitution of titanium by cobalt modifies importantly the adsorption modes, thus the cis isomer adsorbs by means of the simultaneous interaction of the carbonyl oxygen with the cobalt and titanium atoms, through the unshared electrons of the oxygen atom. The trans isomer instead adsorbs solely by means of the interaction of the carbonyl oxygen with the cobalt and titanium atoms.es_ES
dc.language.isoenes_ES
dc.publisherElsevier B.V.es_ES
dc.subjectAdsorptiones_ES
dc.subjectDFTes_ES
dc.subjectDopinges_ES
dc.subjectFurfurales_ES
dc.subjectPerovskitees_ES
dc.titleThe adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approaches_ES
dc.typeArticlees_ES


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