VS2nanosheet as a promising candidate of recycle and reuse NO2gas sensor and capturer: a DFT study

Rumeng Zhao; Tianxing Wang; Yipeng An; Xianqi Dai; Congxin Xia

doi:10.1088/1361-648X/abef9c

VS₂nanosheet as a promising candidate of recycle and reuse NO₂gas sensor and capturer: a DFT study

J Phys Condens Matter. 2021 Apr 20;33(16). doi: 10.1088/1361-648X/abef9c.

Authors

Rumeng Zhao¹, Tianxing Wang², Yipeng An², Xianqi Dai², Congxin Xia²

Affiliations

¹ School of Physics, Beihang University, Beijing, 100191, People's Republic of China.
² School of Physics, Henan Normal University, Xinxiang, Henan 453600, People's Republic of China.

PMID: 33730703
DOI: 10.1088/1361-648X/abef9c

Abstract

We describe the utilization of VS₂nanosheet as high sensing response, reuse, and thermodynamic stability at room temperature NO₂and NO gas sensors by using the density functional theory method. We focus on the electronic structures and adsorption energy toward a variety of gaseous molecules (such as O₂, CO, H₂O, NH₃, NO, and NO₂) adsorbed on the VS₂nanosheet. The results show that chemical interactions existed between NO/NO₂molecules and VS₂nanosheet due to sizable adsorption energy and strong covalent (S-N) bonds. In particular, the adsorption energies, charge transfer and electronic properties between NO₂adsorbed system is significantly changed compared with the other gas molecules (CO, NO, H₂O, NH₃, and O₂) adsorbed systems under biaxial strains, which is effective to achieve the capture or reversible release of NO₂for cycling capability. Our analysis indicates that VS₂nanosheet is promising as electrical devices candidate for NO₂high-performance gas sensor or capturer.

Keywords: H-phase VS2; adsorption energy; first-principles calculations; gas sensors and capturer.