Benchmarking Phases of Ruthenium Dichalcogenides for Electrocatalysis of Hydrogen Evolution: Theoretical and Experimental Insights
Zhen Zhang, Cheng Jiang, Ping Li, Keguang Yao, Zhiliang Zhao, Jiantao Fan, Hui Li, Haijiang Wang
Abstract
Abstract The hydrogen evolution reaction (HER) is a significant cathode step in electrochemical devices, especially in water splitting, but developing efficient HER catalysts remains a great challenge. Herein, comprehensive density functional theory calculations are presented to explore the intrinsic HER behaviors of a series of ruthenium dichalcogenide crystals (RuX 2 , X = S, Se, Te). In addition, a simple and easily scaled production strategy is proposed to synthesize RuX 2 nanoparticles uniformly deposited on carbon nanotubes. Consistent with theoretical predictions, the RuX 2 catalysts exhibit impressive HER catalytic behavior. In particular, marcasite‐type RuTe 2 (RuTe 2 ‐M) achieves Pt‐like activity (35.7 mV at 10 mA cm −2 ) in an acidic electrolyte, and pyrite‐type RuSe 2 presents outstanding HER performance in an alkaline media (29.5 mV at 10 mA cm −2 ), even superior to that of commercial Pt/C. More importantly, a RuTe 2 ‐M‐based proton exchange membrane (PEM) electrolyzer and a RuSe 2 ‐based anion exchange membrane (AEM) electrolyzer are also carefully assembled, and their outstanding single‐cell performance points to them being efficient cathode candidates for use in hydrogen production. This work makes a significant contribution to the exploration of a new class of transition metal dichalcogenides with remarkable activity toward water electrolysis.