Designing Efficient Non‐Precious Metal Electrocatalysts for High‐Performance Hydrogen Production: A Comprehensive Evaluation Strategy

Abstract

Abstract Developing abundant Earth‐element and high‐efficient electrocatalysts for hydrogen production is crucial in effectively reducing the cost of green hydrogen production. Herein, a strategy by comprehensively considering the computational chemical indicators for H* adsorption/desorption and dehydrogenation kinetics to evaluate the hydrogen evolution performance of electrocatalysts is proposed. Guided by the proposed strategy, a series of catalysts are constructed through a dual transition metal doping strategy. Density Functional Theory (DFT) calculations and experimental chemistry demonstrate that cobalt‐vanadium co‐doped Ni 3 N is an exceptionally ideal catalyst for hydrogen production from electrolyzed alkaline water. Specifically, Co,V‐Ni 3 N requires only 10 and 41 mV in alkaline electrolytes and alkaline seawater, respectively, to achieve a hydrogen evolution current density of 10 mA cm −2 . Moreover, it can operate steadily at a large industrial current density of 500 mA cm −2 for extended periods. Importantly, this evaluation strategy is extended to single‐metal‐doped Ni 3 N and found that it still exhibits significant universality. This study not only presents an efficient non‐precious metal‐based electrocatalyst for water/seawater electrolysis but also provides a significant strategy for the design of high‐performance catalysts of electrolyzed water.