Abstract
Single-component adsorption and competitive behavior of binary 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 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 CO2/N2. 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. Edge-functionalization can significantly increase the selectivity of CO2 over N2 in NPCs, which demonstrate the following sequence according to selectivity: NH2NPC>COOHNPC>OHNPC>HNPC>NPC. The increased CO2 molar fraction in the binary CO2/N2 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 CO2/N2 in NPCs, and provided an effective strategy for designing and screening adsorbent materials for carbon capture and separation.
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