The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis

dc.contributor.authorCeron, Maria Luisaes
dc.contributor.authorHerrera, Barbaraes
dc.contributor.authorAraya, Pauloes
dc.contributor.authorGracia, Franciscoes
dc.contributor.authorToro-Labbé, Alejandroes
dc.date.accessioned2021-12-14T13:29:52Z
dc.date.available2021-12-14T13:29:52Z
dc.date.issued2010-10-19
dc.description.abstractA theoretical study of methanol decomposition using a model representing the initial step of the reaction CH3OH + CuO → CH2O + H2O + Cu is presented. Theoretical calculations using B3LYP/6-31 G along with Lanl2DZ pseudopotentials on metallic centers were performed and the results discussed within the framework of the reaction force analysis. It has been found that the reaction takes place following a stepwise mechanism: first, copper reduction (Cu+2 → Cu+) accompanies the oxygen transposition and then a second reduction takes place (Cu+ → Cu0) together with a proton transfer that produce formaldehyde and release a water molecule.en
dc.identifier.citationJournal of Molecular Modeling, Vol. 17 (2011) p. 1625–1633es
dc.identifier.doihttps://doi.org/10.1007/s00894-010-0859-5
dc.identifier.issn1610-2940
dc.identifier.issne0948-5023
dc.identifier.orcidhttps://orcid.org/0000-0001-8662-8189es
dc.identifier.urihttp://hdl.handle.net/20.500.12254/2095
dc.language.isoenes
dc.publisherSpringeres
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/en
dc.subject.otherElectronic reaction fluxes
dc.subject.otherMethanol decompositiones
dc.subject.otherReaction forcees
dc.titleThe mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysises
dc.typeArtículoes
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