Oxygen Reduction Reaction on a Cu II Complex of 3,5-Diamino-1,2,4-triazole: A DFT Approach

The high costs for producing catalysts for fuel cells combined with low efficiency in oxygen reduction make metal-organic complexes a promising alternative to noble-metal catalysts. The electrochemical activity of Cu-complex-based catalysts has been reported by many authors, but only a few works are...

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Bibliographic Details
Published in:ACS omega 2020-01, Vol.5 (3), p.1581-1585
Main Authors: Fonseca, Sarah, Pinto, Leandro Moreira de Campos
Format: Article
Language:English
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Summary:The high costs for producing catalysts for fuel cells combined with low efficiency in oxygen reduction make metal-organic complexes a promising alternative to noble-metal catalysts. The electrochemical activity of Cu-complex-based catalysts has been reported by many authors, but only a few works are devoted to theoretical studies. In this manuscript, we use density functional theory (DFT) calculations to investigate the oxygen reduction reaction (ORR) on a Cu complex of 3,5-diamino-1,2,4-triazole. The determining steps for the associative and dissociative mechanisms are the oxygen adsorption and the oxygen bond cleavage, respectively. The barrier for breaking the O-O bond in the dissociative mechanism was estimated at 0.7 eV.
ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.9b03564