Journal
SENSORS
Volume 22, Issue 11, Pages -Publisher
MDPI
DOI: 10.3390/s22114103
Keywords
sensor; nanomaterial; Zr-doped h-BN monolayer; simulation and modeling
Funding
- National Key Research and Development Program [2018YFB2100100]
- National Natural Science Foundation of China [51907012]
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In this study, the adsorption properties of Zr-BN monolayer for different polluted gases were investigated using density functional theory. The results showed that Zr-BN had strong adsorption and high sensitivity to the tested gases, providing a theoretical basis for the preparation of Zr-BN gas sensors.
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 (E-ads), geometric parameters, the shortest distance between gas and substrate (d(sub/gas)), density of states (DOS), electron localization function (ELF), charge density difference (CDD), band structure, band gap energy change rate (Delta E-g), 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.
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