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Theoretical simulation of CO 2 capture in organic cage impregnated with polyoxometalates
Author(s) -
Gao Jingyuan,
Li Wenliang,
Zhang Jingping
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24721
Subject(s) - adsorption , selectivity , catenane , ab initio , molecular dynamics , materials science , computational chemistry , ab initio quantum chemistry methods , chemistry , molecule , organic chemistry , catalysis
To explore the adsorption and separation properties of CO 2 in a novel material consisting of a series of polyoxometalates (POMs) impregnated within supramolecular porous catenane (shorted as SPC), grand canonical Monte Carlo (GCMC) simulations and ab initio calculations were used. GCMC simulations showed this impregnation can enhance CO 2 /CH 4 (or CO 2 /N 2 ) selectivity almost 30 times compared to the bare SPC due to the strong interaction of CO 2 with the nPOMs@SPC structures. And, the loading of CO 2 inhibits the adsorption of CH 4 (or N 2 ) as CO 2 occupying the preferred adsorption sites. Furthermore, the effect of number, mass, and volume of POMs inserted in SPC on CO 2 /CH 4 (or CO 2 /N 2 ) selectivity over large pressure range was investigated in detail. Additionally, the accurate ab initio calculations further confirmed our GCMC simulations. As a result, the proposed nPOMs@SPC structures are promising candidates for CO 2 /N 2 and CO 2 /CH 4 separations. © 2017 Wiley Periodicals, Inc.