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Computational Design of Tetrazolate-based Metal–Organic Frameworks for CH4 Storage

Abstract

CH4 is considered as an environmentally benign fuel and there is considerable interest to develop new materials for CH4 storage. In this study, 424 tetrazolate-based metal−organic frameworks (MOFs) were computationally designed including 304 structures with the, urr and fcu topological nets and 120 structures with diverse nets. The CH4 deliverable volumetric capacities of all designed nanoporous materials and adsorption isotherms of top 10 hypothetical MOFs with high volumetric deliverable capacity at 298 K were predicted from molecular simulation. From the simulation results, tetrazolate blocks adjacent to pyrene or dibenzene linkers in fcu topological MOFs were found available to provide less density CH4 storage at delivery pressure (5.8 bar) as well as more efficient CH4 packing at charge pressure (65 or 35 bar), resulting in obvious enhancement on CH4 deliverable volumetric capacity. The predicted CH4 deliverable capacity of Zr-fcu-MOF-2Py between 65 and 5.8 bar can reach 177 cm3 (STP) cm-3, the highest among tetrazolate-based MOFs studied. In comparison with NU-Py-fcu (with carboxylate blocks and pyrene linkers), its deliverable capacity increases 45.1% from 122 to 177 cm3 (STP) cm-3 under the same conditions. The enhancement mechanism from microscopic insights were provided how the incorporation of tetrazolate link into MOFs would affect CH4 adsorption and delivery. This will lead a novel way to enhance CH4 deliverable volumetric capacity through the finely tuning chemical environment of MOFs with the incorporation of polar functional groups such as tetrazolate blocks.

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Publication details

The article was received on 10 Sep 2018, accepted on 08 Oct 2018 and first published on 08 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP05724A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Computational Design of Tetrazolate-based Metal–Organic Frameworks for CH4 Storage

    X. Wu, L. Peng, S. Xiang and W. Cai, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05724A

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