Boosting hydrazine electrooxidation on Ru-coordinated heteronuclear double metal atoms 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 the highly efficient electrocatalysts for HzOR is a critical enabling step. By using density function theory (DFT) calculations, we evaluate the HzOR activity of dual-metal atoms 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, the 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 and crystal orbital Hamiltonian population are further analyzed to prove the middle metal coordination favored the reduction of the strong adsorption of the Ru site to the *N₂H₃ intermediate. These findings underscore the crucial role of electron transfer during the HzOR and highlight the potential of Ru-coordinated heteronuclear DACs, and will build a bridge for the sustainable hydrogen production and ecosystem governance technologies.