Mechanisms of hydrogen atom interactions with MoSmonolayer.

The mechanisms of H atoms interactions with single-layer MoS, a two-dimensional transition metal dichalcogenide, are studied by static and dynamic DFT (density functional theory) modeling. Adsorption energies for H atoms on MoS, barriers for H atoms migration and recombination on hydrogenated MoSsurface and effects of H atoms adsorptions on MoSelectronic 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 MoSat 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 MoSare calculated and the effects of MoStemperature on these processes are estimated and discussed.