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

[Image: see text] 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.