title: High-Throughput Screening of Metal-Organic Frameworks for CO2Capture in the Presence of Water.
abstract: Competitive coadsorption of water is a major problem in the deployment of adsorption-based CO2capture. Water molecules may compete for adsorption sites, reducing the capacity of the material, and dehumidification prior to separating CO2from N2increases process complexity and cost. The development of adsorbent materials that can selectively adsorb CO2in the presence of water would be a major step forward in the deployment of CO2capture materials in practice. In this study, large-scale computational screening was carried out to search for metal-organic frameworks (MOFs) with high selectivity toward CO2over H2O. Calculating framework charges for thousands of MOFs is a significant challenge, so initial screening used a fast, but approximate, charge calculation method. On the basis of the initial screening, 15 MOFs were selected, and Monte Carlo simulations were carried out to compute the adsorption isotherms for these MOFs using more accurate framework charges calculated by density functional theory. A detailed investigation was performed on the effect of using different methods for calculating partial charges, and it was found that electrostatic interactions contribute the majority of the adsorption energy of H2O in the selected MOFs.
authors.affiliation: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Song
authors.initials: S
authors.lastname: Li
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University , Evanston, Illinois 60208, United States.|School of Chemical and Biomolecular Engineering, Pusan National University , Busan 609-735, Korea (South).
authors.forename: Yongchul G
authors.initials: YG
authors.lastname: Chung
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr