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

Using first principle calculation, the adsorption of H-2 on monolayer MoS2 is investigated. To improve the performance of H-2 adsorption, a single atom N, Si, P is substituted at S site of monolayer MoS2 to explore the effects of doped MoS2 on H-2 adsorption. The most stable position of H-2 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 H-2 and monolayer MoS2, increases the adsorption energy of H-2 and advances the charge transfer. Besides, multiple H-2 gas molecules adsorption is also considered, H-2 adsorption concentration is confirmed, this paves the way for further research on the application of hydrogen storage in MoS2. (C) 2018 Elsevier B.V. All rights reserved.