VSnanosheet as a promising candidate of recycle and reuse NOgas sensor and capturer: a DFT study.

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