Dual Chalcogenide Coordination Engineering for Boosting Hydrogen Evolution Reaction

Abstract

The electrochemical hydrogen evolution reaction (HER) shows promise for large-scale green hydrogen production due to its cost-effectiveness, high performance, and ability for repeatable scale-up production. A promising method involves the development of distinctive transition-metal chalcogenides to boost reaction kinetics in water electrolysis. Here, we report a nanoparticle HER catalyst via a simple one-step chemical vapor deposition process, incorporating dual S and Se doping onto a commercially available Monel alloy (CNSSe). The competitive nature of the ion exchange redox reaction facilitates the growth of the heterogeneous catalyst structure. Density functional theory calculations reveals that the CNSSe catalyst displays a tiny hydrogen coverage with a thermal neutral free energy of adsorbed H (ΔGH*) of 0.105 eV due to the S and Se co-dual doping. Thus, the optimized CNSSe electrocatalyst exhibits enhanced HER performance over 100% compared with the single doping of S or Se. Furthermore, it also demonstrates sustained activity for over 20 hours of continuous operation without notable performance degradation. These findings underscore the promising potential of the optimized CNSSe electrocatalyst for advancing high-performance, economically viable HER technologies in alkaline water electrolysis.

Keywords: Chalcogenide, Dual doping, Alloy electrode, HER