Adsorption of NO<sub>2</sub>, SO<sub>2</sub>, H<sub>2</sub>S, and NH<sub>3</sub> on Os-Doped WSe<sub>2</sub> Monolayers: A First-Principles Study
Long Lin, Xinchun Li, Chaowen Xue, Xiaolin Cai, Hualong Tao, Zhanying Zhang
Abstract
In this study, DFT calculations are used to analyze the adsorption of industrial waste gases (NO 2, SO 2, H 2 S, and NH 3 ) on WSe 2 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 WSe 2 are studied. Compared with pure WSe 2 monolayer, Os surface bonding doping WSe 2 (Os-modified WSe 2 ) and Os doping with Se vacancy of WSe 2 (Os-embedded WSe 2 ) exhibit improved gas molecule adsorption ability. Among them, the adsorption energy of the Os-modified WSe 2 monolayer on NO 2, SO 2, H 2 S, and NH 3 is greater than that of the WSe 2 monolayer. At the same time, it is proved that the Os-embedded WSe 2 can be used as a gas sensor for H 2 S and NH 3 gas molecules at a high temperature.