Experimental and Theoretical Insights on Gas Trapping in MOFs: A Case Study with Noble Gases and MFU-4 Type MOFs

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{
  "updated": "2024-09-26T09:04:41.300804+00:00", 
  "metadata": {
    "_oai": {
      "id": "oai:materialscloud.org:2354"
    }, 
    "version": 1, 
    "is_last": true, 
    "_files": [
      {
        "size": 6699192254, 
        "checksum": "md5:fc51d51d758e97781857e82c1e0d0ce2", 
        "key": "MFU_DATA.zip", 
        "description": "Provided are input and corresponding output files for CP2K computations."
      }, 
      {
        "size": 358, 
        "checksum": "md5:800dff5f6874efca39c74666c9292927", 
        "key": "README", 
        "description": "Explanation of directories and file structuring in MFU_DATA.zip."
      }
    ], 
    "keywords": [
      "metal-organic framework", 
      "gas storage", 
      "crystal engineering", 
      "electron diffraction", 
      "computational modeling"
    ], 
    "description": "Isostructural metal-organic frameworks (MOFs), namely MFU-4 and MFU-4-Br, in which the pore apertures are defined by anionic side ligands (Cl\u2212 and Br\u2212, respectively), were synthesized and loaded with noble gases. By selecting the type of side ligand, one can fine-tune the pore aperture size, allowing for precise regulation of the entry and release of gas guests. In this study, we conducted experiments to examine gas loading and release using krypton and xenon as model gases, and we complemented our findings with computational modeling. Remarkably, the loaded gas guests remained trapped inside the pores even after being exposed to air under ambient conditions for extended periods, in some cases for up to several weeks. Therefore, we focused on determining the energy barrier preventing gas release using both theoretical and experimental methods. The results were compared in relation to the types of hosts and guests, providing valuable insights into the gas trapping process in MOFs, as well as programmed gas release in air under ambient conditions. Furthermore, the crystal structure of MFU-4-Br was elucidated using the three-dimensional electron diffraction (3DED) technique, and the bulk purity of the sample was subsequently verified through Rietveld refinement. The data in this record are supplementary data to the manuscript with DOI 10.26434/chemrxiv-2024-vb8pj.", 
    "contributors": [
      {
        "affiliations": [
          "Chair of Solid State and Materials Chemistry, Institute of Physics, University of Augsburg, Universit\u00e4tsstra\u00dfe 1, 86159 Augsburg, Germany"
        ], 
        "givennames": "Hana", 
        "email": "hana.bunzen@physik.uni-augsburg.de", 
        "familyname": "Bunzen"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland."
        ], 
        "givennames": "Beliz", 
        "email": "beliz.sertcan@chem.uzh.ch", 
        "familyname": "Sertcan G\u00f6kmen"
      }, 
      {
        "affiliations": [
          "Chair of Solid State and Materials Chemistry, Institute of Physics, University of Augsburg, Universit\u00e4tsstra\u00dfe 1, 86159 Augsburg, Germany"
        ], 
        "givennames": "Andreas", 
        "email": "andreas.kalytta@physik.uni-augsburg.de", 
        "familyname": "Kalytta-Mewes"
      }, 
      {
        "affiliations": [
          "Rigaku Europe SE, Hugenottenallee 167, 63263 Neu-Isenburg, Germany"
        ], 
        "givennames": "Maciej", 
        "email": "Maciej.Grzywa@rigaku.com", 
        "familyname": "Grzywa"
      }, 
      {
        "affiliations": [
          "Rigaku Europe SE, Hugenottenallee 167, 63263 Neu-Isenburg, Germany"
        ], 
        "givennames": "Jakub", 
        "email": "jakub.wojciechowski@rigaku.com", 
        "familyname": "Wojciechowski"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland."
        ], 
        "givennames": "J\u00fcrg", 
        "email": "hutter@chem.uzh.ch", 
        "familyname": "Hutter"
      }, 
      {
        "affiliations": [
          "Institute of Physical Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 1, 24118 Kiel, Germany"
        ], 
        "givennames": "Anna-Sophia", 
        "email": "hehn@pctc.uni-kiel.de", 
        "familyname": "Hehn"
      }, 
      {
        "affiliations": [
          "Chair of Solid State and Materials Chemistry, Institute of Physics, University of Augsburg, Universit\u00e4tsstra\u00dfe 1, 86159 Augsburg, Germany"
        ], 
        "givennames": "Dirk", 
        "email": "dirk.volkmer@physik.uni-augsburg.de", 
        "familyname": "Volkmer"
      }
    ], 
    "edited_by": 98, 
    "owner": 1493, 
    "doi": "10.24435/materialscloud:6e-aj", 
    "title": "Experimental and Theoretical Insights on Gas Trapping in MOFs: A Case Study with Noble Gases and MFU-4 Type MOFs", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.144", 
    "id": "2354", 
    "conceptrecid": "2353", 
    "status": "published", 
    "publication_date": "Sep 26, 2024, 11:04:41", 
    "license_addendum": null, 
    "references": [
      {
        "comment": "Preprint where the data is discussed.", 
        "type": "Preprint", 
        "url": "https://chemrxiv.org/engage/chemrxiv/article-details/66f13cd3cec5d6c142ee28f2", 
        "doi": "10.26434/chemrxiv-2024-vb8pj", 
        "citation": "H. Bunzen, B. Sertcan G\u00f6kmen, A. Kalytta-Mewes, M. Grzywa, J. Wojciechowski, J. Hutter, A.-S. Hehn, D. Volkmer, ChemRxiv, 2024,  10.26434/chemrxiv-2024-vb8pj."
      }
    ]
  }, 
  "id": "2354", 
  "revision": 4, 
  "created": "2024-09-25T08:48:26.747938+00:00"
}