Multi-metal synergistic integration for electronic structure regulation in schreibersite-type Mo2Fe0.8Ru0.2P electrocatalysts: exceptional enhancement of activity and stability for alkaline hydrogen evolution reaction

Abstract

Employing multiple metals for synergistic electronic structure regulation emerges as a promising approach to develop highly efficient and robust electrocatalysts for hydrogen evolution at ampere levels. In this study, a series of Schreibersite-type intermetallic compounds, particularly Mo₂Fe_0.8Ru_0.2P, are synthesized through high-temperature solid-phase synthesis. Experimental results demonstrate that the integration of Ru significantly improves the kinetics of proton adsorption and desorption during the hydrogen evolution reaction (HER). Additionally, density functional theory (DFT) calculations and X-ray absorption near edge structure (XANES) analyses effectively corroborate the pronounced d-orbital hybridization of Fe within the structure, which facilitates the transfer of hydroxide ions and the maintenance of material durability during alkaline HER processes. Remarkably, Mo₂Fe_0.8Ru_0.2P exhibits superior alkaline HER activity, characterized by an overpotential of merely 48 mV at a current density of 10 mA cm⁻². After prolonged operation of 1000 h at high current densities (1.1 A cm⁻²), the activity decline remains minimal, under 4% (with overpotential increasing from 258 mV to 268 mV). These results demonstrate the potential of strategically combining metallic elements to design high-performance industrial-grade electrocatalysts.