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

Files
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis.pdf (573.65 KB)
Date
2010-10
Authors
item.contributor.advisor
item.page.orcidurl
0000-0001-8662-8189
 10.1007/s00894-010-0859-5
Journal Title
Journal ISSN
Volume Title
Publisher
Springer
item.page.isbn
item.page.issn
1610-2940
0948-5023
item.page.issne
item.page.doiurl
URI
http://hdl.handle.net/20.500.12254/2095
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.
Description
item.page.coverage.spatial
item.page.sponsorship
Citation
Journal of Molecular Modeling, Vol. 17 (2011) p. 1625–1633
Keywords
item.page.dc.rights
Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
item.page.dc.rights.url
http://creativecommons.org/licenses/by-nc-sa/3.0/cl/
Collections
Artículos de Revistas