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

[Display omitted] •Density functional calculations were performed on Cu-amine complexes.•The influence of the amine on the geometry of the active site was investigated.•Migration of an H atom from the formate to the metal was found to be a key step. A computational study on the molecular mechanism o...

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Bibliographic Details
Published in:Inorganica Chimica Acta 2018-01, Vol.470, p.290-294
Main Authors: Correa, Andrea, Cascella, Michele, Scotti, Nicola, Zaccheria, Federica, Ravasio, Nicoletta, Psaro, Rinaldo
Format: Article
Language:English
Subjects:
Basicity
Catalysts
Dehydrogenases
Dehydrogenation
Formic acid
Hydrogen
Hydrogen evolution
Hydrogen storage
Metals
Molecular chains
Steric hindrance
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Summary:[Display omitted] •Density functional calculations were performed on Cu-amine complexes.•The influence of the amine on the geometry of the active site was investigated.•Migration of an H atom from the formate to the metal was found to be a key step. 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.
ISSN:0020-1693
1873-3255
DOI:10.1016/j.ica.2017.06.043