期刊
CHEMISTRY OF MATERIALS
卷 29, 期 6, 页码 2521-2528出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.6b04226
关键词
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资金
- Department of Energy Nanoporous Materials Genome Center
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DEFG02-12ER16362]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- Office of the Provost, the Office for Research [p20663]
- Northwestern University Information Technology [p20663]
- Pusan National University
Efforts to computationally characterize large numbers of nanoporous materials often rely on databases of experimentally resolved crystal structures. The accuracy of experimental crystal structures used in such calculations has a significant impact on the reliability of the results. In this work, we report structures optimized using periodic density functional theory (DFT) for more than 800 experimentally synthesized metal-organic frameworks (MOFs). Many MOFs changed significantly upon structural optimization, particularly materials that were crystallographically resolved in their solvated form. For each MOF, we simulated the adsorption of CH4 and CO2 using grand canonical Monte Carlo both before and after DFT optimization. The DFT optimization has a large impact on simulated gas adsorption in some cases. For example, CO2 loading at 1 bar changed by more than 25% in over 25% of the MOFs we considered.
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