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.