The Adsorption Behavior of Gas Molecules on Mn/N- and Mn-Doped Graphene
By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN<sub>3</sub>-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CH<sub>2</sub>O, CO, N<sub>2</sub>O, SO<sub>2</sub>, and NH<sub>3</sub>), respectively. Moreover, at room temperature (298 K), the recovery time of the MnSV-GP sensor for N<sub>2</sub>O gas molecules is approximately 1.1 s. Therefore, it can be concluded that the MnSV-GP matrix as a magnetic gas sensor has a promising potential for detecting N<sub>2</sub>O. These results also provide a new pathway for the potential application of Mn-doped graphene in the field of gas sensors.
Authors
- Ping Wang (ORCID: https://orcid.org/0000-0002-9400-0356)
- Cuifeng Tian (ORCID: https://orcid.org/0000-0001-7234-365X)
- Xie Ting-yue (ORCID: https://orcid.org/0000-0003-2843-8373)
- Guozheng Zhao (ORCID: https://orcid.org/0000-0001-6968-4218)
Institutions
- Shanxi Datong University (CN)
- Shanxi Normal University (CN)
Publication Details
- Journal
- Nanomaterials
- Published
- 2024-08-15
- DOI
- https://doi.org/10.3390/nano14161353
- Citations
- 5
- Primary Topic
- Graphene research and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.59
Funders
- Shanxi Datong University