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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 (Springer, 2010-10)

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 ...