Application of MoS₂-FeS functional carrier loaded Ni single-atom catalysts on HER: first principle

The stability of functional carriers single-atom catalysts can be effectively guaranteed by using stable mineral materials to support low dimensional catalytic materials. In this paper, the theoretical calculation of electrochemical hydrogen evolution reaction (HER) of the composite functional single-atom catalysts supported by single-atom Ni was carried out using first-principles method. And the original structure of MoS_2,amorphous structure and S-vacancy structure are studied. Through the analysis and discussion of electronic properties, adsorption energy and active sites, it is found that Ni@Amorphous MoS₂-FeS has excellent effect of hydrogen evolution in acidic environment, ΔG_His 0.312 eV, and the other two structures supporting Ni single-atom also have excellent HER properties in a wide range of pH. This design broadens the research idea of single-atom catalysts carriers and provides a new direction for the research and development of electrocatalytic materials.