Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P

Abstract

Using first principle calculation, the adsorption of H2 on monolayer MoS2 is investigated. To improve the performance of H2 adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS2 to explore the effects of doped MoS2 on H2 adsorption. The most stable position of H2 adsorption is obtained after structure optimization. Comprehensive analysis of adsorption energy, state density, and Mulliken charge show that dopant atom enhances the orbital hybridization between H2 and monolayer MoS2, increases the adsorption energy of H2 and advances the charge transfer. Besides, multiple H2 gas molecules adsorption is also considered, H2 adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS2.