Prof. Tao Wang’s group has published their work in Nature Communications, revealing the dynamic evolution of the electrode’s local microenvironment and the mass-transport effects on the hydrogen evolution reaction.
Recently, Prof. Tao Wang’s group at the Center of Artificial Photosynthesis for Solar Fuels at Westlake University has achieved new breakthroughs in computational electrochemistry. By developing a novel computational framework, the research team innovatively established a multiscale simulation approach that integrates grand canonical density functional theory calculations, microkinetic modeling, and the continuum transport model. This framework enables simulation of the hydrogen evolution reaction (HER) polarization curves across the entire pH range, with results in good agreement with experimentally measured data. The study not only provides a detailed theoretical understanding of how the dynamic evolution of the electrode’s local microenvironment and mass-transport effects regulate HER performance but also bridges the gap between microscopic theoretical calculations and macroscopic experimental observations. Finally, this work offers a critical theoretical tool for understanding mass transport effects, optimizing electrochemical microenvironments, and rationally designing high-performance electrocatalysts.
Ph.D. student Weiqiang Shou from the Center of Artificial Photosynthesis for Solar Fuels at Westlake University is the first author, and Dr. Wanghui Zhao is the co-first author. Prof. Tao Wang from the Center of Artificial Photosynthesis for Solar Fuels at Westlake University is the corresponding author.