O, P, Se, and Cl-doped monolayer MoS2: A new chapter in Co adsorption properties - An exploration based on first principles

Abstract

This work uses a first-principles approach to thoroughly examine the impact of O, P, Se, and Cl doping of MoS2 on Co adsorption characteristics. Through structure optimization, formation energy calculations, differential charge analysis, and calculations of energy band structure and density of states, we find that P and Cl doping significantly enhances the adsorption capacity of Co on monolayer MoS2, while O and Se doping has a comparatively minor impact. This result reveals that P and Cl doping can significantly improve the adsorption stability of Co through the formation of stronger chemical bonding, which provides a theoretical basis for the design of 2D materials in adsorption applications.