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Adsorption of atomic hydrogen on monolayer MoS2
Huimin Hu1,2, Jin-Ho Choi1,2
1College of Energy, Soochow Institute for Energy and Materials Innovations, Soochow University, Suzhou 215006, People's Republic of China.
Abstract:
The adsorption of atomic hydrogen on monolayer MoS2has been intensively studied, but the ground-state adsorption configuration remains controversial. In this study, we investigate the adsorption properties of atomic hydrogen on monolayer MoS2systematically using first-principles density functional theory calculations. We considered all the previously proposed adsorption sites, S-top, bridge, and hollow sites. Among them, S-top is the most energetically preferred, with a tilted S-H bond. Its calculated adsorption energy is -0.72 eV. The next lowest-energy configuration is that the H atom is located at the hollow site; the adsorption energy is slightly higher than the former, by 0.22 eV. The tilting of the S-H bond contributes to the adsorption energy up to -0.29 eV, a factor unrecognized in previous first-principles studies. These results account for the discrepancy in theory. Besides, the effects of spin-polarization also change the relative energetics of possible adsorption configurations.
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