The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis.
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.
Cerón
Maria Luisa
ML
Centro de Investigaciόn Interdisciplinaria en Ciencia de los Materiales (CIMAT), Laboratorio de Catálisis, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, 8320000 Santiago, Chile.
Herrera
Barbara
B
Araya
Paulo
P
Gracia
Francisco
F
Toro-Labbé
Alejandro
A
D003300:Copper / Q000737:chemistry*; D004581:Electronics; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D010087:Oxides / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011522:Protons
D010087:Oxides; D011522:Protons; D003300:Copper; D010100:Oxygen; D000432:Methanol