Mechanisms of hydrogen atom interactions with MoS2monolayer.

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 MoS2surface and effects of H atoms adsorptions on MoS2electronic 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 MoS2at 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 MoS2are calculated and the effects of MoS2temperature on these processes are estimated and discussed.