Multidimensional design of carbon-supported Ru-based catalysts: a journey to hydrogen evolution reaction performance breakthroughs

The urgent need for global carbon neutrality positions green hydrogen, produced via water electrolysis with zero emissions, as a crucial component of the clean energy framework. Ruthenium (Ru)-based catalysts exhibit intrinsic activity similar to that of platinum (Pt)-based catalysts while offering considerable cost benefits, positioning them as optimal alternatives to Pt-based catalysts for hydrogen evolution reactions (HER). However, their electrochemical stability and activity under varying pH conditions continue to present challenges. This review systematically analyzes the structure-activity relationships and multilevel design strategies of carbon-supported Ru-based catalysts in HER. The design principles related to reaction environments (acidic, alkaline, and neutral) are examined thoroughly, emphasizing the optimization of carbon supports and their synergistic effects with Ru active sites. The review provides a summary of active site modulation strategies, with a focus on optimizing carbon supports through structural design, defect engineering, heteroatom doping, and surface chemistry. It systematically outlines strategies for optimizing the electronic structure of supports, enhancing mass transfer, improving structural stability, and elucidating interfacial electron transfer and stabilization mechanisms. It examines the primary applications of computational tools, such as density functional theory (DFT), finite element simulation, and machine learning, in the design of catalyst electronic structures, optimization of electrodes, and prediction of performance. This review integrates theoretical mechanisms with practical design to establish a systematic framework encompassing environmental adaptation, active site engineering, support optimization, and intelligent design. The objective is to advance the development of high-performance, stable carbon-supported Ru-based catalysts for HER, offering researchers a robust theoretical framework and practical guidance.