Guo Liang-Yan, Xia Sheng-Yuan, Tan Yaxiong, Huang Zhengyong
State Key Laboratory of Power Transmission Equipment and System Security and New Technology, School of Electrical Engineering, Chongqing University, Chongqing 400044, China.
Sensors (Basel). 2022 May 28;22(11):4103. doi: 10.3390/s22114103.
In the post-epidemic era, industrial production has gradually recovered, and the attendant air pollution problem has attracted much attention. In this study, the Zr-doped h-BN monolayer (Zr-BN) is proposed as a new gas sensor for air pollution. Based on density functional theory (DFT), we calculated and compared the adsorption energies (Eads), geometric parameters, the shortest distance between gas and substrate (dsub/gas), density of states (DOS), electron localization function (ELF), charge density difference (CDD), band structure, band gap energy change rate (ΔEg), and sensitivity (S) of Zr-BN adsorption systems (SO2F2, SOF2, SO2, NO, and CO2 adsorption systems). The results show that Zr-BN had strong adsorption and high sensitivity to the above-mentioned polluted gases, and the sensitivity was in the order of SOF2 > SO2F2 > CO2 > SO2 > NO. Therefore, this study provides a theoretical basis for the preparation of Zr-BN gas sensors and provides new ideas and methods for the development of other gas sensors.
在后疫情时代，工业生产逐渐恢复，随之而来的空气污染问题备受关注。在本研究中，提出了Zr掺杂的h-BN单层（Zr-BN）作为一种新型的空气污染气体传感器。基于密度泛函理论（DFT），我们计算并比较了Zr-BN吸附系统（SO2F2、SOF2、SO2、NO和CO2吸附系统）的吸附能（Eads）、几何参数、气体与基底之间的最短距离（dsub/gas）、态密度（DOS）、电子定位函数（ELF）、电荷密度差（CDD）、能带结构、带隙能量变化率（ΔEg）和灵敏度（S）。结果表明，Zr-BN对上述污染气体具有较强的吸附能力和高灵敏度，灵敏度顺序为SOF2 > SO2F2 > CO2 > SO2 > NO。因此，本研究为Zr-BN气体传感器的制备提供了理论依据，为其他气体传感器的开发提供了新的思路和方法。
