Oxygen Reduction Reaction on a CuII 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 devoted to theoretical studies. In this manuscript, we use density functional theory (DFT) calculations to investigate the oxygen reduction reaction (ORR) on a Cu II 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.