Cerón, María Luisa2021-12-142021-12-142010-10-19Journal of Molecular Modeling, Vol. 17 (2011) p. 1625–16331610-2940https://hdl.handle.net/20.500.12254/2095A 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.engAcceso abiertoMethanol DecompositionElectronic reaction fluxMethanol decompositionReaction forceThe mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysisArtículoAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)https://orcid.org/0000-0001-8662-818910.1007/s00894-010-0859-50948-50231.4.3 - Fisicoquímica||1.4.8 - Otras Especialidades de la Química06 - Producción y tecnología industrial||13 - I+D en relación con las Ciencias naturalesTQ - Tecnología Química