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The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene
| Content Provider | MDPI |
|---|---|
| Author | Xie, Tingyue Wang, Ping Tian, Cuifeng Zhao, Guozheng Jia, Jianfeng Zhao, Chenxu Wu, Haishun |
| Copyright Year | 2021 |
| Description | Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on $Co/N_{3}$ co–doped graphene $(Co/N_{3}$–gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between $Co/N_{3}$–gra and gas molecules. The binding energy of Co is −5.13 eV, which is big enough for application in gas adsorption. For the adsorption of $C_{2}H_{4}$, CO, $NO_{2}$, and $SO_{2}$ on Co/N–gra, the molecules may act as donors or acceptors of electrons, which can lead to charge transfer (range from 0.38 to 0.7 e) and eventually change the conductivity of Co/N–gra. The CO adsorbed $Co/N_{3}$–gra complex exhibits a semiconductor property and the $NO_{2}/SO_{2}$ adsorption can regulate the magnetic properties of $Co/N_{3}$–gra. Moreover, the $Co/N_{3}$–gra system can be applied as a gas sensor of CO and $SO_{2}$ with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices. |
| Starting Page | 7700 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules26247700 |
| Journal | Molecules |
| Issue Number | 24 |
| Volume Number | 26 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-12-20 |
| Access Restriction | Open |
| Subject Keyword | Molecules Density Functional Theory (dft) Electronic Properties Gas Adsorption |
| Content Type | Text |
| Resource Type | Article |
