Mechanisms of hydrogen atom interactions with MoS2 monolayer

Abstract

The mechanisms of H atoms interactions with single-layer MoS2, a two-dimensional transition metal dichalcogenide, are studied by static and dynamic DFT (density functional theory) modeling. Adsorption energies for H atoms on MoS2, barriers for H atoms migration and recombination on hydrogenated MoS2 surface and effects of H atoms adsorptions on MoS2 electronic properties and sulfur vacancy production were obtained by the static DFT calculations. The dynamic DFT calculations give insight into the dynamics of reactive interactions of incident H atoms with hydrogenated MoS2 at H atoms energies in the range of 0.05–1 eV and elucidate the competitive mechanism of hydrogen adsorption and recombination that limits hydrogen surface coverage at the level of 30%. Various pathways of S-vacancies production and H atoms losses on MoS2 are calculated and the effects of MoS2 temperature on these processes are estimated and discussed.