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

dc.creatorCerón, Maria Luisa
dc.creatorHerrera, Barbara
dc.creatorAraya, Paulo
dc.creatorGracia, Francisco
dc.creatorToro Labbé, Alejandro
dc.date.accessioned2018-12-20T14:12:53Z
dc.date.available2018-12-20T14:12:53Z
dc.date.created2018-12-20T14:12:53Z
dc.date.issued2011
dc.identifierJournal of Molecular Modeling, Volumen 17, Issue 7, 2018, Pages 1625-1633
dc.identifier16102940
dc.identifier09485023
dc.identifier10.1007/s00894-010-0859-5
dc.identifierhttps://repositorio.uchile.cl/handle/2250/154860
dc.description.abstractA theoretical study of methanol decomposition using a model representing the initial step of the reaction CH 3 OH + CuO → CH 2 O + H 2 O + 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 + → Cu 0) together with a proton transfer that produce formaldehyde and release a water molecule. © 2010 Springer-Verlag.
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
dc.sourceJournal of Molecular Modeling
dc.subjectElectronic reaction flux
dc.subjectMethanol decomposition
dc.subjectReaction force
dc.titleThe mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis
dc.typeArtículo de revista


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