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

Long Lin; Xinchun Li; Chaowen Xue; Xiaolin Cai; Hualong Tao; Zhanying Zhang

doi:10.1021/acs.langmuir.3c02464

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

Langmuir. 2023 Oct 24;39(42):15142-15151. doi: 10.1021/acs.langmuir.3c02464. Epub 2023 Oct 9.

Authors

Long Lin¹, Xinchun Li¹, Chaowen Xue¹, Xiaolin Cai², Hualong Tao³, Zhanying Zhang¹

Affiliations

¹ Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, Henan 454000, China.
² School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China.
³ Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering, Dalian Jiaotong University, Dalian, Liaoning 116028, China.

PMID: 37812576
DOI: 10.1021/acs.langmuir.3c02464

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.