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Excavating hidden adsorption sites in metal-organic frameworks using rational defect engineering

1 , 2 , , 1

Nature Communications

Nature Publishing Group UK

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      Abstract

      Metal–organic frameworks are known to contain defects within their crystalline structures. Successful engineering of these defects can lead to modifications in material properties that can potentially improve the performance of many existing frameworks. Herein, we report the high-throughput computational screening of a large experimental metal–organic framework database to identify 13 frameworks that show significantly improved methane storage capacities with linker vacancy defects. The candidates are first identified by focusing on structures with methane-inaccessible pores blocked away from the main adsorption channels. Then, organic linkers of the candidate structures are judiciously replaced with appropriate modulators to emulate the presence of linker vacancies, resulting in the integration and utilization of the previously inaccessible pores. Grand canonical Monte Carlo simulations of defective candidate frameworks show significant enhancements in methane storage capacities, highlighting that rational defect engineering can be an effective method to significantly improve the performance of the existing metal–organic frameworks.

      Abstract

      Defects in metal-organic frameworks have an important impact on the properties of resultant materials. Here, based on computational screening the authors identify 13 frameworks that experience drastic improvements in their methane storage capacities upon introduction of linker vacancy defects.

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            Author and article information

            Affiliations
            [1 ]ISNI 0000 0001 2292 0500, GRID grid.37172.30, Department of Chemical and Biomolecular Engineering, , Korea Advanced Institute of Science and Technology (KAIST), ; Daejeon, 34141 South Korea
            [2 ]ISNI 0000 0001 2181 7878, GRID grid.47840.3f, Department of Chemistry, , University of California Berkeley, ; Berkeley, CA 94720 USA
            Contributors
            jihankim@kaist.ac.kr
            Journal
            Nat Commun
            Nat Commun
            Nature Communications
            Nature Publishing Group UK (London )
            2041-1723
            16 November 2017
            16 November 2017
            2017
            : 8
            29146929
            5691151
            1478
            10.1038/s41467-017-01478-4
            © The Author(s) 2017

            Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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