Journal
APPLIED SURFACE SCIENCE
Volume 410, Issue -, Pages 259-266Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2017.03.136
Keywords
Edge-functionalization; Porous materials; Simulation and modeling; Carbon capture and separation
Categories
Funding
- NSFC [21303266, 51402362]
- PetroChina Innovation Foundation [2016D-5007-0401]
- Shandong Natural Science Foundation [ZR2014EMQ012, ZR2016BM12]
- Fundamental Research Funds for the Central Universities [15CX05050A, 16CX05016A, 14CX02214A]
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Single-component adsorption and competitive behavior of binary CO2/N-2 mixture in the edgefunctionalized 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/N-2. Temperature had a negative effect on the single-component adsorption of CO2/N-2 whereas pressure had a positive effect before adsorption reaches a stable equilibrium state. Edge-functionalization can significantly increase the selectivity of CO2 over N-2 in NPCs, which demonstrate the following sequence according to selectivity: NH2-NPC > COOH-NPC > OH-NPC > H-NP C> NPC. The increased CO2 molar fraction in the binary CO2/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 CO2/N-2 in NPCs, and provided an effective strategy for designing and screening adsorbent materials for carbon capture and separation. (C) 2017 Elsevier B.V. All rights reserved.
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