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

Ceron, Maria Luisa; Herrera, Barbara; Araya, Paulo; Gracia, Francisco; Toro-Labbé, Alejandro

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

dc.contributor.author	Ceron, Maria Luisa	es
dc.contributor.author	Herrera, Barbara	es
dc.contributor.author	Araya, Paulo	es
dc.contributor.author	Gracia, Francisco	es
dc.contributor.author	Toro-Labbé, Alejandro	es
dc.date.accessioned	2021-12-14T13:29:52Z
dc.date.available	2021-12-14T13:29:52Z
dc.date.issued	2010-10-19
dc.description.abstract	A 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.citation	Journal of Molecular Modeling, Vol. 17 (2011) p. 1625–1633	es
dc.identifier.doi	https://doi.org/10.1007/s00894-010-0859-5
dc.identifier.issn	1610-2940
dc.identifier.issne	0948-5023
dc.identifier.orcid	https://orcid.org/0000-0001-8662-8189	es
dc.identifier.uri	http://hdl.handle.net/20.500.12254/2095
dc.language.iso	en	es
dc.publisher	Springer	es
dc.rights	Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)	en
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/cl/	en
dc.subject.other	Electronic reaction flux	es
dc.subject.other	Methanol decomposition	es
dc.subject.other	Reaction force	es
dc.title	The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis	es
dc.type	Artículo	es