Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems

A computational study on the molecular mechanism of formic acid dehydrogenation in the presence of Cu-amine complex has been carried out in order to shed light on the role of the amine in determining the catalyst activity. The migration of H from the formate ligand to the metal center has been investigated in detail due to its endothermic nature. The relevance of both basicity and steric hindrance of the amine, as well as its binding ability to the metal center, in promoting hydrogen evolution has been confirmed. (C) 2017 Elsevier B.V. All rights reserved.