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The Origin of the Reproduction of Different Nitrogen Uptakes in Covalent Organic Frameworks (COFs)
Author(s) -
Guan Yiran,
Li Wenliang,
Wang Hailong,
Zhang Jingping
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201805117
Subject(s) - impurity , covalent bond , adsorption , boron , nitrogen , porosity , volume (thermodynamics) , chemistry , conjugated system , materials science , chemical engineering , organic chemistry , thermodynamics , physics , polymer , engineering
In order to quantitatively examine the activation level for covalent‐organic frameworks (COFs) on gas adsorption, the effect of impurities on nitrogen uptakes in a series of boron‐based COFs was investigated by grand canonical Monte Carlo simulation (GCMC), based on accurate force fields derived from high‐level B2PLYP‐D3/def2‐TZVPP calculation. The conformations and the type of impurities were found to have little effect on the gas uptakes, but the quantity of impurities plays a crucial role on N 2 loadings. More important, the terms of “activation mass ratio” and “activation volume ratio” were defined to estimate the realistic pore volume ratio for DBA‐COFs (DBA=π‐conjugated dehydro‐benzoannulene), and predict the potential of gas uptakes in DBA‐COFs. Our approach for DBA‐COFs materials could also be adopted for high‐throughput screening of a much vaster number of porous materials, to evaluate their impurities content and predict their adsorption potential.