Theoretical study on the edge-functionalization effect on nanoporous carbons for adsorption capacity and selectivity of CO2 over N2

2017 2nd International Conference on Innovative Engineering Materials

Wei, S.X.^1 ; Wu, Z.H.^1 ; Lu, X.Q.^1

College of Science, China University of Petroleum, Qingdao, Shandong

266580, China^1

关键词: Adsorption capacities;    Adsorption of CO2;    Functionalizations;    Grand canonical Monte Carlo simulation;    Nanoporous carbons;    Radial distribution functions;    Structure characteristic;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/284/1/012015/pdf
DOI  :  10.1088/1757-899X/284/1/012015

来源: IOP

【 摘 要 】

The adsorption and separation of CO2/N2mixture in the edge-functionalized nanoporous carbons (NPCs) were investigated by grand canonical Monte Carlo simulation. Results demonstrated that edge-functionalization effectively improved the pore structure characteristics of NPCs. The edge-functionalization can enhance the uptake of CO2/N2and the selectivity of CO2over N2in NPCs. The isosteric heat and radial distribution functions confirmed that temperature had a negative effect on the single-component adsorption of CO2/N2whereas pressure had a positive effect before adsorption reaches a stable equilibrium state. Overall, this work highlighted the effects of edge-functionalization on the adsorption and separation of CO2/N2in NPCs, and provided an effective strategy for designing and selecting solid adsorbents for carbon capture and storage.