The Investigation of Adsorption Behavior of Gas Molecules on FeN3-Doped Graphene

Herein, we have investigated the adsorption behavior of gas molecules, including C2H2, H2S, SO2, SO3, and O2, on FeN3-doped graphene (FeN3-gra). The change geometric stability, electric structure, magnetic properties is discussed comprehensively. results demonstrated that stability substrate enhanced by hybridization between Fe N atoms in FeN3-gra. Besides, dopant can enhance ability gases graphene. molecules all exhibit high binding strength FeN3-gra especially for SO3 with energy -3.30 eV. mechanism interaction based charge density difference states, which clarify distribution electrons moments. Moreover, sensitivity are promising characters detection. Our research has paved way application graphene-based material sensor electronic instrument.