Adsorption of NO₂, SO₂, H₂S, and NH₃ on Os-Doped WSe₂ Monolayers: A First-Principles Study

Abstract

In this study, DFT calculations are used to analyze the adsorption of industrial waste gases (NO2, SO2, H2S, and NH3) on WSe2 monolayers. The adsorption energy, energy band, density of states, charge transfer, and recovery time of the adsorption structures between the target gas molecules and the Os-doped WSe2 are studied. Compared with pure WSe2 monolayer, Os surface bonding doping WSe2 (Os-modified WSe2) and Os doping with Se vacancy of WSe2 (Os-embedded WSe2) exhibit improved gas molecule adsorption ability. Among them, the adsorption energy of the Os-modified WSe2 monolayer on NO2, SO2, H2S, and NH3 is greater than that of the WSe2 monolayer. At the same time, it is proved that the Os-embedded WSe2 can be used as a gas sensor for H2S and NH3 gas molecules at a high temperature.

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