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 ...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.展开更多
基金supported by the National Natural Science Foundation of China (11374372,41330313)Taishan Scholar Foundation (ts20130929)+1 种基金the Fundamental Research Funds for the Central Universities (13CX06004A,13CX05009A)National Super Computing Center in Jinan
文摘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.
