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

摘要

The adsorption and separation of CO2/N2 mixture 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/N2 and the selectivity of CO2 over N2 in NPCs. The isosteric heat and radial distribution functions confirmed that temperature had a negative effect on the single-component adsorption of CO2/N2 whereas 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/N2 in NPCs, and provided an effective strategy for designing and selecting solid adsorbents for carbon capture and storage.