Effect of molybdenum phosphorus-based single/double-atom catalysts on hydrogen evolution reaction: First principles

In terms of green energy, it is critical to investigate the carrier stability and hydrogen evolution reaction activity of atomic catalysts. On the (111) and (101) surfaces of MoP, we investigate how single and double atom interactions affect HER activity. According to the results, the Ru/Ni@MoP(111) catalyst's energy barrier and hydrogen evolution free energy are 0.012 eV and 0.129 eV, respectively, during hydrolysis. In contrast, Pt/Ni@MoP(101) requires only 0.087 eV energy to absorb in order to produce OH∗ and H∗, demonstrating how effectively the diatom can increase the activity of the catalyst surface. Additionally, the localized surface plasmon resonance effect, which benefits double-atom catalysts, can be induced by precious metals. Ni has good HER activity in general, which can significantly lower the price of precious metals. Homoplastically, it is demonstrated that the MoP stable surface has outstanding hydrogen evolution activity and functions well as a carrier. A research foundation for expanding the synergistic law of the novel electrocatalyst system and multi-atomic loads is provided by the study's revelation of the structure-activity link of catalysts.