Identification nonmetal doping induced S vacancy to active MoS2 for hydrogen evolution reaction via structural descriptor

The efficient screening of catalysts is hindered by trial-and-error experimental methods. Therefore, we have developed a method based on structural descriptors, which only utilizes the physical and chemical properties and structural features documented in manuals to identify the catalytic activity of the catalyst, eliminating the need for additional calculations to accelerate catalyst development. Based on our previous research, structural descriptors for the same active site in different catalytic environments are still lacking, yet they are crucial for efficient catalyst development. By using density functional theory and microkinetic methods, we discovered that generating sulfur vacancies is an effective method to activate the hydrogen evolution performance of inert MoS₂ substrates. For TeSv-MoS₂ the hydrogen Gibbs free energy is only −0.05 eV and the predicted overpotentials decrease to 91 mV at 10 mA cm⁻², which is lower than other MoS₂ systems. Among them, S-vacancy defect sites resulting from non-metallic (X) doping in the XSv-MoS₂ system play a pivotal role. Taking into account the distance effect, the structural descriptors related to electron affinity are employed to describe the geometric structure and physicochemical properties of vacancies and their next-nearest neighbor sites to accelerate the screening of MoS₂-based catalysts.