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DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
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Chenshan Gao ,
Pengwei Wang,
Lijie Li ,
Huaiyu Ye,
Zhongquan Wen ,
Yufei Liu
Nanomaterials, Volume: 13, Issue: 20, Start page: 2781
Swansea University Author:
Lijie Li
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DOI (Published version): 10.3390/nano13202781
Abstract
The adsorption properties of Cu, Ag, Zn, and Cd-modified SnP3 monolayers for H2S have been studied using density functional theory (DFT). Based on phonon spectrum calculations, a structurally stable intrinsic SnP3 monolayer was obtained, based on which four metal-modified SnP3 monolayers were constr...
| Published in: | Nanomaterials |
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| ISSN: | 2079-4991 |
| Published: |
MDPI AG
2023
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| Online Access: |
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| URI: | https://cronfa.swan.ac.uk/Record/cronfa64763 |
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| Abstract: |
The adsorption properties of Cu, Ag, Zn, and Cd-modified SnP3 monolayers for H2S have been studied using density functional theory (DFT). Based on phonon spectrum calculations, a structurally stable intrinsic SnP3 monolayer was obtained, based on which four metal-modified SnP3 monolayers were constructed, and the band gaps of the modified SnP3 monolayers were significantly reduced. The adsorption capacity of Cu, Zn-modified SnP3 was better than that of Ag, Cd-modified SnP3. The adsorption energies of Cu-modified SnP3 and Zn-modified SnP3 for H2S were −0.749 eV and −0.639 eV, respectively. In addition, Cu-modified SnP3 exhibited chemisorption for H2S, while Zn-modified SnP3 exhibited strong physisorption, indicating that it can be used as a sensor substrate. Co-adsorption studies showed that ambient gases such as N2, O2, and H2O had little effect on H2S. The band gap change rate of Zn-modified SnP3 after adsorption of H2S was as high as −28.52%. Recovery time studies based on Zn-modified SnP3 showed that the desorption time of H2S was 0.064 s at 298 K. Therefore, Zn-modified SnP3 can be used as a promising sensor substrate for H2S due to its good selectivity, sensitivity, and fast recovery time. |
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| Keywords: |
Adsorption, metal-modified SnP3 monolayer, H2S sensor, DFT |
| College: |
Faculty of Science and Engineering |
| Funders: |
This research was supported by the Natural Science Foundation of Chongqing for Distinguished Young Scholars (cstc2021jcyj-jqX0014), and Chongqing Entrepreneurship and Innovation Support Program (CX201803), and the National Key Research and Development Program of China (Grant No.2021YFB2800203). |
| Issue: |
20 |
| Start Page: |
2781 |