Large-Scale Refinement of Metal-Organic Framework Structures Using Density Functional Theory

Nazarian, Dalar; Camp, Jeffrey S.; Chung, Yongchul G.; Snurr, Randall Q.; Sholl, David S.

doi:10.1021/acs.chemmater.6b04226

Large-Scale Refinement of Metal-Organic Framework Structures Using Density Functional Theory

Journal Article · Tue Nov 15 00:00:00 EST 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b04226· OSTI ID:1459355

Nazarian, Dalar ^[1]; Camp, Jeffrey S. ^[2]; Chung, Yongchul G. ^[3]; ^[4]; ^[2]

Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering; University of Minnesota Nanoporous Materials Genome Center
Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering
Pusan National Univ., Busan (Korea, Republic of). School of Chemical and Biomolecular Engineering; Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering
Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering

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. Here 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0008688

OSTI ID:: 1459355

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 6 Vol. 29; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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