Zr-Doped h-BN Monolayer: A High-Sensitivity Atmospheric Pollutant-Monitoring Sensor

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...

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Bibliographic Details
Published in:Sensors (Basel, Switzerland) Switzerland), 2022-05, Vol.22 (11), p.4103
Main Authors: Guo, Liang-Yan, Xia, Sheng-Yuan, Tan, Yaxiong, Huang, Zhengyong
Format: Article
Language:English
Subjects:
Adsorption
Air pollution
Boron
Carbon dioxide
Charge density
Density functional theory
Density of states
Energy
Gas sensors
Gases
Internet of Things
Monolayers
nanomaterial
Nanomaterials
Optimization
Pollutants
Pollution
Pollution monitoring
Sensitivity
sensor
Sensors
simulation and modeling
Sulfur dioxide
Zirconium
Zr-doped h-BN monolayer
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Summary: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.
ISSN:1424-8220
1424-8220
DOI:10.3390/s22114103