Effective Descriptor for Designing High-Performance Catalysts for the Hydrogen Evolution Reaction
Liujian Qi, Wang Gao, Qing Jiang
Abstract
Broad application of the hydrogen evolution reaction (HER) for developing clean and sustainable energy depends upon high-performance HER catalysts, which is in dire need of a universal and easily accessible descriptor for purpose design. Herein, we adopt a descriptor ψ that is based on the valence electron numbers and electronegativity of the active centers to understand the activity of the HER. Our results demonstrate that descriptor ψ can well describe the adsorption energy of hydrogen as well as the theoretical and experimental catalytic activity of the HER on a variety of catalysts including transition metals, alloys, and single-atom catalysts. Descriptor ψ also sheds light on the effect of the electronic structures of active centers, crystal structure of the doped atoms in bulk counterparts, nitrogen dopant, and periodicity of structure on the catalytic activity of HER catalysts, which can serve as useful principles for designing HER catalysts. It is noteworthy that all the parameters of descriptor ψ belong to the intrinsic properties of the active centers and are easily accessible, providing a solid basis for the efficient design of advanced HER catalysts with high performance.