Journal
JOURNAL OF MOLECULAR MODELING
Volume 20, Issue 7, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-014-2346-x
Keywords
Indoor pollution gases; Covalent organic framework; GCMC; DFT-D2
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Funding
- National Natural Science Foundation of China [21274017, 21303011, 51203016]
- China Postdoctoral Science Foundation [2013 M541264]
- National Students' Innovation and Entrepreneurship Training Program [2013102000051]
- Fundamental Research Funds for the Central Universities [12QNJJ011]
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The selectivity of indoor pollution gases (including formaldehyde, benzene, and toluene) over N-2 on a set of 37 covalent organic frameworks (COFs) was modeled by combining classical grand canonical Monte Carlo (GCMC) methods and periodic density functional theory with dispersion correction (DFT-D2). The pore volume, pore size, and the isosteric heat (Q(st)) of gases on COFs were investigated to explore the origin of the high selectivity of pollution gases over N-2. We found that the size match between the pore of the COFs and the corresponding pollution gases is the key factor for high selectivity. Additionally, the Q(st) for the investigated four gases follows the order of toluene>benzene>formaldehyde>N-2, which is consistent with the order of selectivity. Furthermore, the favorite sites and interaction energies of pollution gases on COFs were calculated by the periodic DFT-D2 method. Our simulation procedure offers an alternative approach with which to evaluate or design the best candidate porous materials in capture pollution gases.
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