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| Density Functional Theory Study on Adsorption of Sulfur Dioxide Molecules on Mn-doped Graphene |
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Received:March 14, 2024
Revised:April 02, 2024
Accepted:April 03, 2024
Published Online:July 09, 2024
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| DOI：doi：10.3969/j.issn.1007-7545.2024.08.014 |
| KeyWord:Mn-doping; graphene; sulfur dioxide; adsorption; density functional theory |
| Author | Institution |
| YANG Yizhuo |
江苏科技大学 环境与化学工程学院 |
| CHEN Chen |
江苏科技大学 环境与化学工程学院 |
| WU Fei |
江苏科技大学 环境与化学工程学院 |
| LIU Jaxin |
江苏科技大学 环境与化学工程学院 |
| HOU Baoxuan |
江苏科技大学 环境与化学工程学院 |
| ZHU Jiarui |
江苏科技大学 环境与化学工程学院 |
| CHENG Ting |
江苏城市职业学院 环境生态学院 |
| WU Liangliang |
江苏科技大学 环境与化学工程学院 |
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| Abstract: |
| Sulfur dioxide is a typical gaseous pollutant, and the accurate detection of its concentration is dependent on the development of efficient sensors. The adsorption characteristics of Mn-doped graphene on sulfur dioxide molecules were theoretically investigated using VASP computational software based on density functional theory and its application potential as an efficient sensor was revealed. The results show that sulfur dioxide molecules exhibit significant adsorption on Mn-doped graphene, and the adsorption process is chemisorption. Compared with the physical adsorption process on pristine graphene, a larger adsorption energy and shorter adsorption spacing were observed. The adsorption process is accompanied by obvious charge transfer and leads to the change in the optical properties of the adsorption system. Theoretically, Mn-doped graphene can be used as an effective sensor material for the detection of sulfur dioxide molecules. |
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