摘要
Using molecular dynamics simulations,it is shown that N-doped porous graphene membrane can efficiently separate CO2from the CO2/CH4mixture.The effects of pore rim modifications,N-doping sites,initial gas pressure,and feed gas compositions on CO2separation performance of N-doped porous graphene membrane are also examined.It is found that gas permeability increases with increasing initial gas pressure or the feed gas percentages.Pore rim modifications with nitrogen atoms(pyridinic N)can significantly improve the selectivity of CO2over CH4owing to the enhanced electrostatic interactions compared to the unmodified one,and the all-N-modified pore-16 shows the highest CO2selectivity over CH4(*29).Doping N atoms on the graphene sheets(quaternary N)has little effect on the CO2selectivity.Our study demonstrates that the N-doped porous graphene is an excellent candidate for CO2separation,which may be beneficial for the realization of a low carbon society.
Using molecular dynamics simulations, it is shown that N-doped porous graphene membrane can efficiently separate CO2 from the CO2/CH4 mixture. The effects of pore rim modifications, N-doping sites, initial gas pressure, and feed gas compositions on CO2 separation performance of N-doped porous graphene membrane are also examined. It is found that gas permeability increases with increasing initial gas pressure or the feed gas percentages. Pore rim modifications with nitrogen atoms （pyridinic N） can significantly improve the selectivity of CO2 over CH4 owing to the enhanced electrostatic interactions compared to the unmodi- fied one, and the all-N-modified pore-16 shows the highest CO2 selectivity over CH4 （- 29）. Doping N atoms on the graphene sheets （quaternary N） has little effect on the CO2 selectivity. Our study demonstrates that the N-doped porous graphene is an excellent candidate for CO2 separation, which may be beneficial for the realization of a low carbon society.
基金
supported by the National Natural Science Foundation of China (11374372,41330313)
Taishan Scholar Foundation (ts20130929)
the Fundamental Research Funds for the Central Universities (13CX06004A,13CX05009A)
National Super Computing Center in Jinan
