466306 Compilation and Analysis of the Computation-Ready, Experimental Metal-Organic Frameworks: Core MOF Version 2.0

Tuesday, November 15, 2016: 5:03 PM
Golden Gate 4 (Hilton San Francisco Union Square)
Yongchul G. Chung1, Benjamin Bucior2, Emmanuel Haldoupis3, Hongda Zhang4, Sanliang Lin5, Jiayi Chen4, Marija Millisavljevic6, Jeffrey S. Camp6, Ben Slater5, Maciej Haranczyk7, David Sholl6, J. Ilja Siepmann3,8 and Randall Q. Snurr4, (1)Chemical & Biological Engineering, Pusan National University, Busan, Korea, The Republic of, (2)Dept. of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, PA, (3)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (4)Chemical and Biological Engineering, Northwestern University, Evanston, IL, (5)Department of Chemistry, University College London, London, United Kingdom, (6)School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, (7)Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, (8)Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN

We present an updated version of the Computation-Ready, Experimental Metal-Organic Framework (CoRE MOF) database, which includes additional structures (user-contributed, Cambridge Structural Database updates, and semi-automated re-construction of disordered structures using crystal generator) and new analyses (open metal site and duplicate detection) to provide an in-depth look at experimental MOF structures.

Open Metal Site. In preparing the database, we remove free and bound solvents to represent the fully activated structures. Depending on the coordination environment, the process can result in open metal sites (OMS), which can be used as active sites for catalysis and adsorption. In the recent work, we categorize the nature of OMS based on their molecular geometry and investigate trends in their elemental identity.

Duplicate MOFs. The CoRE MOF database contains experimental MOFs that are reported multiple times in the literature, such as IRMOF-1 and Cu-BTC, due to different groups reporting the same structure for their own purposes and due to differences in synthesis conditions. We used a “molecular fingerprint” approach to identify the duplicate structures to reduce redundancy in the database and to estimate the number of unique MOFs reported in the literature. We also used this approach to match a database of hypothetical MOFs with the corresponding experimental structures in the updated CoRE MOF database.

Additional MOF Structures. We have added approximately 1,000 new structures to the original CoRE MOF database [1], which includes structures that have recently been added to the Cambridge Structural Database, additional sources of atomic coordinates, and user-contributed corrections. We demonstrate the semi-automated use of a crystal generator to restore disordered structures and its implication on the future of in silicoMOF discovery activity.

1. Y.G. Chung, J. Camp, M. Haranczyk, B.J. Sikora, W. Bury, V. Krungleviciute, T. Yildirim, O.K. Farha, D.S. Sholl, R.Q. Snurr, Chem. Mater., 26, 6185 – 6192 (2014).

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