The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene

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.