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Li W, Shi H, Zhang J. From molecules to materials: computational design of N-containing porous aromatic frameworks for CO2 capture. Chemphyschem. 2014;15(9):1772-8doi: 10.1002/cphc.201400064.
Li, W., Shi, H., & Zhang, J. (2014). From molecules to materials: computational design of N-containing porous aromatic frameworks for CO2 capture. Chemphyschem : a European journal of chemical physics and physical chemistry, 15(9), 1772-8. https://doi.org/10.1002/cphc.201400064
Li, Wenliang, et al. "From molecules to materials: computational design of N-containing porous aromatic frameworks for CO2 capture." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 15,9 (2014): 1772-8. doi: https://doi.org/10.1002/cphc.201400064
Li W, Shi H, Zhang J. From molecules to materials: computational design of N-containing porous aromatic frameworks for CO2 capture. Chemphyschem. 2014 Jun 23;15(9):1772-8. doi: 10.1002/cphc.201400064. PMID: 24954437.
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Chemphyschem. 2014 Jun 23;15(9):1772-8. doi: 10.1002/cphc.201400064.

From molecules to materials: computational design of N-containing porous aromatic frameworks for CO2 capture.

Chemphyschem : a European journal of chemical physics and physical chemistry

Wenliang Li, Haijie Shi, Jingping Zhang

Affiliations

  1. Faculty of Chemistry, Northeast Normal University, Renmin Street 5268# Changchun (China), Fax: (+86)?431-85099521.

PMID: 24954437 DOI: 10.1002/cphc.201400064

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.

© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: Monte Carlo methods; carbon storage; density functional calculations; heterocycles; porous aromatic frameworks

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