Edge-functionalized nanoporous carbons for high adsorption capacity and selectivity of CO2 over N2

Abstract Single-component adsorption and competitive behavior of binary CO 2 /N 2 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 topology and morphological characteristics of NPCs. Evaluation of adsorption capacity and analyses of the isosteric heat and radial distribution functions confirmed that edge-functionalization can evidently enhance the single-component adsorption of CO 2 /N 2 . Temperature had a negative effect on the single-component adsorption of CO 2 /N 2 whereas pressure had a positive effect before adsorption reaches a stable equilibrium state. Edge-functionalization can significantly increase the selectivity of CO 2 over N 2 in NPCs, which demonstrate the following sequence according to selectivity: NH 2 NPC > COOH NPC > OH NPC > H NPC > NPC. The increased CO 2 molar fraction in the binary CO 2 /N 2 mixture decreased the selectivity and saturation pressure to reach a stable equilibrium state. Overall, this work highlighted the effects of edge-functionalization on the adsorption and separation of CO 2 /N 2 in NPCs, and provided an effective strategy for designing and screening adsorbent materials for carbon capture and separation.