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Vol. 27 No. 11 (2015): Vol 27 Issue 11

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Adsorption of CO2 by 3-D Covalent-Organic Framework Materials

https://doi.org/10.14233/ajchem.2015.19501
Gaixia Luo
Department of Physics, Yancheng Institute of Technology, Yancheng 224051, P.R. China
Qinfang Zhang
Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province, Yancheng Institute of Technology, Yancheng 224051, P.R. China; Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, P.R. China
Baolin Wang
Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province, Yancheng Institute of Technology, Yancheng 224051, P.R. China

Corresponding Author(s) : Qinfang Zhang

qfangzhang@ycit.edu.cn

Asian Journal of Chemistry, Vol. 27 No. 11 (2015): Vol 27 Issue 11

Abstract

Grand canonical Monte Carlo (GCMC) simulations using standard force fields have been carried out to model the adsorption of CO2 gas on COF-1, COF-2 and COF-3. Our calculations indicate that the COF-3 material is the most prospective adsorbents for CO2. The results showed that the COF-3 with -NH2 and -CH2OCH2-(DHF) functionalized structures and found that the binding energy increases in the order of DHF_COF-3 < NH2_COF-3. This implied that COF-3 with tetrahydrofuran group is responsible to high adsorption of CO2.

Keywords

Grand canonical Monte Carlo Covalent-organic framework CO2 adsorption
Luo, G., Zhang, Q., & Wang, B. (2015). Adsorption of CO2 by 3-D Covalent-Organic Framework Materials. Asian Journal of Chemistry, 27(11), 4243–4246. https://doi.org/10.14233/ajchem.2015.19501
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