Boosting hydrazine electrooxidation on Ru-coordinated heteronuclear double metal atom catalysts

Abstract

The hydrazine oxidation reaction (HzOR) is considered as an efficient alternative anodic reaction to the oxygen evolution reaction for low-energy hydrogen production. Consequently, developing highly efficient electrocatalysts for the HzOR is important. By using density functional theory (DFT) calculations, we evaluate the HzOR activity of dual-metal atom catalysts (DACs), specifically Ru coordinated with 3d–5d transition metals, anchored on nitrogen-doped graphene (RuM@N₆C, where M = Ti–Cu, Zr–Mo, Ru–Pd, W, Ir and Pt). Among these DACs, RuCo@N₆C and RuCu@N₆C exhibit high catalytic activity with low limiting potential values of −0.13 and 0.00 V, respectively. The electron transfer, crystal orbital Hamiltonian population and electron localization function are further analyzed to prove that the moderate metal coordination favored the reduction of the strong adsorption of the Ru site to the *N₂H₃ intermediate. In addition, the excellent thermodynamic stability of RuCo@N₆C and RuCu@N₆C was also identified. These findings underscore the crucial role of electron transfer in the HzOR and highlight the potential of Ru-coordinated heteronuclear DACs in bridging the gap between the sustainable hydrogen production and ecosystem governance technologies.