Su, JiaHui, Liu, Xin, Zhang, Hanmei, Zhao, Bing, Feng, Yue, Wang, Chao, Shen, Tao (2024) A Density Functional Theory Study of Gas Adsorption (NO, NO<sub>2</sub>) on Metal Oxides (CuO, Ag<sub>2</sub>O) Modified Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> Monolayer. physica status solidi (b), 261 (8). ISSN 1521-3951. (doi:10.1002/pssb.202300579) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:105229)
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| Official URL: https://doi.org/10.1002/pssb.202300579 |
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Abstract
The adsorption properties of five gases on metal oxides (CuO, Ag2O) modified Ti3C2O2 are studied by the first‐principles density functional theory. The gas sensitivity of nitric oxide, ammonia, nitrogen dioxide, methane, and formaldehyde on metal oxides (CuO, Ag2O) modified Ti3C2O2 is systematically discussed on the aspects of adsorption energy, the density of state, electronic localization function, and desorption time. The results prove that metal oxides (CuO, Ag2O) modification can enhance the adsorption abilities of Ti3C2O2. The adsorption capacity of CuO‐modified Ti3C2O2 is NH3 > NO > NO2 > CH2O > CH4, and the adsorption capacity of Ag2O‐modified Ti3C2O2 is NO > NO2 > CH2O >NH3 > CH4. The NO2 adsorption capacity of Ag2O‐modified Ti3C2O2 is 11.24 times that of pure Ti3C2O2. By comparison, CuO‐modified Ti3C2O2 is more suitable for capturing NO gas than Ag2O‐modified Ti3C2O2, and the former exhibits chemically adsorbed. Considering the results, CuO‐ and Ag2O‐modified Ti3C2O2 can be used as oxynitride gas sensors.
| Item Type: | Article |
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| DOI/Identification number: | 10.1002/pssb.202300579 |
| Projects: | Project to Enlist Young Scientific and Technological Talents in Heilongjiang Province. Grant Number: 2022QNTJ004, Harbin Manufacturing Science and Technology Innovation Talent Project. Grant Number: 2022CXRCCG00 |
| Uncontrolled keywords: | density functional theory (DFT), metal oxides modified, NO gas sensor NO2 gas sensor, Ti3C2O2 MXene |
| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) |
| Divisions: | Divisions > Division of Computing, Engineering and Mathematical Sciences > School of Engineering and Digital Arts |
| Funders: | National Natural Science Foundation of China (https://ror.org/01h0zpd94) |
| SWORD Depositor: | JISC Publications Router |
| Depositing User: | JISC Publications Router |
| Date Deposited: | 07 Mar 2024 15:18 UTC |
| Last Modified: | 16 May 2024 14:15 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/105229 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Wang, Chao.
| Creator's ORCID: |
 https://orcid.org/0000-0002-0454-8079
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