▎ 摘　　要

In order to reduce the CO2 content of gas pollution, it is necessary to develop more efficient, controllable and sensitive adsorption materials. In this work, the capture of CO2 by 3N-M-VG (3N doped mono-vacancy graphene) nanosheets in the electric field of 0.000-0.040 a. u. were investigated by density functional theory (DFT) simulations. The interaction between CO2 and 3N-M-VG increased with increasing applied electric field and the adsorption of CO2 by 3N-M-VG underwent a transition from physical to chemisorption at electric field strengths of 0.020-0.030 a. u. In addition, the material allows the capture and release of CO2 by switching on and off an applied electric field. CO2 adsorption and selectivity of 3N-M-VG in CH4/H-2/CO2 gas mixtures can be greatly improved by applying an electric field. Theoretical results of this study can provide guidance for the design of highly selective CO2 capture materials.