Insight into the size effect on methanol decomposition over Cu-based catalysts based on density functional theory

A study on the size effect on methanol decomposition over metal Cu is investigated based on density functional theory. It is found that the size effect cannot alter the reaction pathway and product of methanol decomposition, such effect can improve the reaction rate as well as inhibit the main by-product of CH2O desorption to a certain extent. The most favorable route for methanol decomposition is described as follows: CH3OH -> CH3O -> CH2O -> CHO -> CO. CO desorbs rather than decomposes. The highest activation energy of methanol decomposition is CH2O formation from methoxy dehydrogenation. (C) 2014 Elsevier B.V. All rights reserved.