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DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

Hongyuan Cui Orcid Logo, Chenshan Gao Orcid Logo, Pengwei Wang, Lijie Li Orcid Logo, Huaiyu Ye, Zhongquan Wen Orcid Logo, Yufei Liu Orcid Logo

Nanomaterials, Volume: 13, Issue: 20, Start page: 2781

Swansea University Author: Lijie Li Orcid Logo

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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...

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Published in: Nanomaterials
ISSN: 2079-4991
Published: MDPI AG 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa64763
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spelling v2 64763 2023-10-18 DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time ed2c658b77679a28e4c1dcf95af06bd6 0000-0003-4630-7692 Lijie Li Lijie Li true false 2023-10-18 EEEG 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. Journal Article Nanomaterials 13 20 2781 MDPI AG 2079-4991 Adsorption, metal-modified SnP3 monolayer, H2S sensor, DFT 17 10 2023 2023-10-17 10.3390/nano13202781 http://dx.doi.org/10.3390/nano13202781 COLLEGE NANME Electronic and Electrical Engineering COLLEGE CODE EEEG Swansea University External research funder(s) paid the OA fee (includes OA grants disbursed by the Library) 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). 2023-11-20T14:05:40.3336875 2023-10-18T06:42:19.7552750 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Hongyuan Cui 0009-0002-5310-130x 1 Chenshan Gao 0000-0002-7425-6573 2 Pengwei Wang 3 Lijie Li 0000-0003-4630-7692 4 Huaiyu Ye 5 Zhongquan Wen 0000-0002-8857-7087 6 Yufei Liu 0000-0003-2988-8843 7 64763__29000__b4813f82fb3e4815b9c501e52c705a35.pdf 64763.pdf 2023-11-13T13:06:54.5764906 Output 10853013 application/pdf Version of Record true © 2023 by the authors. Licensee MDPI, Basel, Switzerland. Distributed under the terms of a Creative Commons Attribution 4.0 International License (CC BY 4.0). true eng https://creativecommons.org/licenses/by/4.0/
title DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
spellingShingle DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
Lijie Li
title_short DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
title_full DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
title_fullStr DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
title_full_unstemmed DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
title_sort DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time
author_id_str_mv ed2c658b77679a28e4c1dcf95af06bd6
author_id_fullname_str_mv ed2c658b77679a28e4c1dcf95af06bd6_***_Lijie Li
author Lijie Li
author2 Hongyuan Cui
Chenshan Gao
Pengwei Wang
Lijie Li
Huaiyu Ye
Zhongquan Wen
Yufei Liu
format Journal article
container_title Nanomaterials
container_volume 13
container_issue 20
container_start_page 2781
publishDate 2023
institution Swansea University
issn 2079-4991
doi_str_mv 10.3390/nano13202781
publisher MDPI AG
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
url http://dx.doi.org/10.3390/nano13202781
document_store_str 1
active_str 0
description 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.
published_date 2023-10-17T14:05:41Z
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score 11.037056

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