VS2 nanosheet as a promising candidate of recycle and reuse NO2 gas sensor and capturer: a DFT study

Abstract We describe the utilization of VS 2 nanosheet as high sensing response, reuse, and thermodynamic stability at room temperature NO 2 and 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 O 2 , CO, H 2 O, NH 3 , NO, and NO 2 ) adsorbed on the VS 2 nanosheet. The results show that chemical interactions existed between NO/NO 2 molecules and VS 2 nanosheet due to sizable adsorption energy and strong covalent (S–N) bonds. In particular, the adsorption energies, charge transfer and electronic properties between NO 2 adsorbed system is significantly changed compared with the other gas molecules (CO, NO, H 2 O, NH 3 , and O 2 ) adsorbed systems under biaxial strains, which is effective to achieve the capture or reversible release of NO 2 for cycling capability. Our analysis indicates that VS 2 nanosheet is promising as electrical devices candidate for NO 2 high-performance gas sensor or capturer.