Theoretical simulation of CO2capture in organic cage impregnated with polyoxometalates.
To explore the adsorption and separation properties of CO2in 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 CO2/CH4(or CO2/N2) selectivity almost 30 times compared to the bare SPC due to the strong interaction of CO2with the nPOMs@SPC structures. And, the loading of CO2inhibits the adsorption of CH4(or N2) as CO2occupying the preferred adsorption sites. Furthermore, the effect of number, mass, and volume of POMs inserted in SPC on CO2/CH4(or CO2/N2) 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 CO2/N2and CO2/CH4separations. © 2017 Wiley Periodicals, Inc.
Jilin Province Key Laboratory of Organic Functional Molecular Design & Synthesis, Advanced Energy Materials Research Center, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China.
Jingyuan
J
Gao
Jilin Province Key Laboratory of Organic Functional Molecular Design & Synthesis, Advanced Energy Materials Research Center, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China.
Wenliang
W
Li
Jilin Province Key Laboratory of Organic Functional Molecular Design & Synthesis, Advanced Energy Materials Research Center, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China.
Jingping
0000-0001-8004-3673
J
Zhang
CO2 uptake; GCMC simulation; ab initio calculation; polyoxometalates