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Abstract 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… Click to show full abstract
Abstract 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.
Keywords:
insights formic;
dehydrogenation promoted;
formic acid;
acid dehydrogenation;
mechanistic insights
Journal Title: Inorganica Chimica Acta
Year Published: 2018
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Journal Title: Inorganica Chimica Acta
Year Published: 2018
Link to full text (if available)
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recommendations!