| Summary: | Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N<sub>3</sub> co–doped graphene (Co/N<sub>3</sub>–gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N<sub>3</sub>–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<sub>2</sub>H<sub>4</sub>, CO, NO<sub>2</sub>, and SO<sub>2</sub> 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<sub>3</sub>–gra complex exhibits a semiconductor property and the NO<sub>2</sub>/SO<sub>2</sub> adsorption can regulate the magnetic properties of Co/N<sub>3</sub>–gra. Moreover, the Co/N<sub>3</sub>–gra system can be applied as a gas sensor of CO and SO<sub>2</sub> with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices.
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