Integration of Theory and Experiment on Mesoporous Nickel Sulfide Microsphere for Hydrogen Evolution Reaction

The rational design of highly active and noble-metal-free hydrogen evolution reaction (HER) catalysts is still a big challenge nowadays. In this work, we report the integration of density functional theory (DFT) calculations and experimental work has documented the significantly enhanced HER kinetics by controllably fabricating the mesoporous NiS microsphere with the exposure of sulfur active sites. The controllable synthesis of mesoporous NiS microsphere has been proved to be a superior HER electrocatalyst with a low overpotential of 96 mV at 10 mA cm(-2) as well as high durability. The sulfur sites on NiS surface exhibit high HER activity and resistance to hydroxyl poisoning, leading to the superior performance and durability. A successful avenue for rational design of electrocatalysts is achieved by combining theory and experiment, which is expected to be applicable for the rational design of electrocatalysts efficient for water splitting.