Zhao Rumeng, Wang Tianxing, An Yipeng, Dai Xianqi, Xia Congxin
School of Physics, Beihang University, Beijing, 100191, People's Republic of China.
School of Physics, Henan Normal University, Xinxiang, Henan 453600, People's Republic of China.
J Phys Condens Matter. 2021 Apr 20;33(16). doi: 10.1088/1361-648X/abef9c.
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.
我们通过密度泛函理论方法描述了VS纳米片在室温下作为对NO和NO₂气体具有高传感响应、可重复使用性和热力学稳定性的气体传感器的应用。我们重点研究了吸附在VS纳米片上的各种气态分子（如O₂、CO、H₂O、NH₃、NO和NO₂）的电子结构和吸附能。结果表明，由于可观的吸附能和强共价（S-N）键，NO/NO₂分子与VS纳米片之间存在化学相互作用。特别是，在双轴应变下，与其他气体分子（CO、NO、H₂O、NH₃和O₂）吸附体系相比，NO吸附体系的吸附能、电荷转移和电子性质发生了显著变化，这对于实现NO的捕获或可逆释放以实现循环能力是有效的。我们的分析表明，VS纳米片有望作为高性能NO气体传感器或捕获器的电气设备候选材料。
