Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

被引:212
作者
Watanabe, Taku [1 ]
Sholl, David S. [1 ]
机构
[1] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA
关键词
ZEOLITIC IMIDAZOLATE FRAMEWORKS; ADSORBED SOLUTION THEORY; FORCE-FIELD; CARBON-DIOXIDE; CO2; ADSORPTION; ATOMIC CHARGES; AB-INITIO; SITES; STORAGE; SIMULATION;
D O I
10.1021/la301915s
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The selection of metal-organic frameworks (MOFs) for gas adsorption and separation has become a significant challenge over the past decade because of the large number of new structures reported every year. We applied a multiscale computational approach to screen existing MOFs for CO2/N-2 separation. Pore characteristics of 1163 MOFs were analyzed by the method developed by Haldoupis, Nair, and Sholl (Haldoupis, E.; Nair, S.; Sholl, D. S. J. Am. Chem. Soc. 2010, 132, 7528) using a simple steric model. On the basis of the pore size analysis, 359 MOFs were examined by classical molecular simulations. Adsorption and diffusion properties were computed using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, respectively. These molecular simulations were used to assess which materials hold the greatest promise as membrane materials for CO2/N-2 separations. Finally, density functional theory (DFT) calculations were performed to provide preliminary information on the dynamic framework motion of selected MOFs.
引用
收藏
页码:14114 / 14128
页数:15
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