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• W2146307106 abstract "Abstract Porous aromatic frameworks (PAFs) are novel materials with diamond topology. With the aim of enhancing their CO 2 capture and storage capacity and investigating the effect of nitrogen and/or ‐COOH decorations on CO 2 adsorption in PAFs, a series of N‐containing PAFs were designed based on ab initio results. The interaction energies ( E int ) between CO 2 and each six‐membered ring were calculated at the B2PLYP‐D2/def2‐TZVPP level, then the six‐membered rings with high CO 2 ‐binding affinity were selected and used in the PAFs. To explore the performance of the designed PAFs, the CO 2 uptake, selectivity of CO 2 over CH 4 , H 2 , and N 2 , and the E int value of CO 2 in PAFs were investigated by using grand canonical Monte Carlo (GCMC) simulations and ab initio calculations. This work shows that pyridine with one nitrogen atom can provide a strong physisorption site for CO 2 , whereas more nitrogen atoms in heterocycles will reduce the interaction, especially at relatively low pressure. PAFs with COOH groups show high CO 2 capacity. Our work provides an efficient way to understand the adsorption mechanism and a supplemental approach to experimental work." @default.
• W2146307106 created "2016-06-24" @default.
• W2146307106 creator A5022222565 @default.
• W2146307106 creator A5026544444 @default.
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• W2146307106 date "2014-06-20" @default.
• W2146307106 modified "2023-10-18" @default.
• W2146307106 title "From Molecules to Materials: Computational Design of N-Containing Porous Aromatic Frameworks for CO₂Capture" @default.
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• W2146307106 doi "https://doi.org/10.1002/cphc.201400064" @default.
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• W2146307106 hasPublicationYear "2014" @default.
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