Effects of doping and modulation on hydrogen evolution reaction of Pt@MoS2 single-atom catalysts: A first-principles study

MoS2 has received a lot of attention as a carrier for single-atom catalysts owing to its stable layered structure and outstanding electrical transport characteristics. We developed a model that represents the Pt@MoS2 SACs in this study on anatomical coordination environment with doping elements consisting of C, B, N, and P. It was investigated how catalytic and electrical properties interact with HER activity.The outcomes shown that C, B, N, and P significantly modified the electronic structure of the catalyst surface and enhanced catalytic activity when doped into the loaded Pt single atom of MoS2. The best effects were seen with B and C doping, with free energies reaching -0.004 and -0.071 eV, respectively. The universality of the doping sites made it simpler to produce in experiments, because C doping in other positions still had fantastic catalytic activity. The project is anticipated to offer a theoretical framework for further exploration of MoS2 in the catalytic arena and the investigation of analogous structured catalysts.