▎ 摘　　要

This paper presents the results of a systematic study of the interaction between the carbon monoxide (CO) molecule and pure or Fe-doped Stone-Wales defected graphene (SW-G) using first-principles density functional theory calculations. The calculations revealed that the Fe atom could be stably doped into the SW-G to build the Fe-SW-G. Further study showed that the CO molecule could only be adsorbed on the SW-G via a weak physisorption by inducing the bending of the sheet. Modification in the surface states of the Fe-SW-G made it interact strongly with the CO molecule with a high-binding energy of -1.558 eV. Also, the electron transferred between the Fe-SW-G and the adsorbed CO increased to 0.19 e from 0.01 e for the SW-G system. In addition, there were four CO molecules in the maximum chemically adsorbed/stored on the Fe-SW-G with an average energy of -1.606 eV, reconstructing the Fe-SW-G and further increasing the transferred electrons to 0.44 C. Our research reasonably forecasts that the Fe-doped SW-defected graphene sheet could be a potential substrate to effectively adsorb/store and sense CO in practical applications.