Predicting Product Distribution of Propene Dimerization in Nanoporous Materials (Data Download)


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{
  "updated": "2017-05-05T00:00:00+00:00", 
  "id": "7", 
  "revision": 1, 
  "created": "2020-05-12T13:52:04.350758+00:00", 
  "metadata": {
    "description": "Project abstract: In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C<sub>6</sub> olefin isomers, resulting from the use of different porous materials as catalysts. The MOF-74 class of materials has shown promise in catalyzing the dimerization of propene with high selectivity for valuable linear olefin products. We show that experimentally observed changes in the product distribution can be explained in terms of the contribution of the pores to the free energy of formation, which are directly computed using molecular simulation. Our model is used to screen a library of 118 existing and hypothetical MOF and zeolite structures to study how product distribution can be tuned by changing pore size, shape, and composition of porous materials. Using these molecular descriptors, catalyst properties are identified that increase the selective reaction of linear olefin isomers, which are valued as industrial feedstocks. A pore size commensurate with the size of the desired linear products enhances linear conversion by sterically hindering the branched isomers. Another promising feature is the presence of open metal sites, which interact with the olefin \u03c0-bond to provide favorable binding sites for the linear isomers.\n\nAbout this entry: We provide the geometrical framework descriptors, linear conversions, and thermodynamic data for the 118 frameworks screened in this study, as well as thermodynamics of adsorption properties computed for 12 C<sub>6</sub> olefin isomers in each framework. For details about the methods used to obtain these data, please see the corresponding paper (DOI: 10.1021/acscatal.7b00712). The data provided here was used to create the scatter plots in the original paper and can be used to find the product distribution and adsorption properties for all of the materials considered in the study.", 
    "status": "published", 
    "title": "Predicting Product Distribution of Propene Dimerization in Nanoporous Materials (Data Download)", 
    "is_last": true, 
    "license": "Creative Commons Attribution 4.0 International", 
    "publication_date": "May 05, 2017, 00:00:00", 
    "id": "7", 
    "_oai": {
      "id": "oai:materialscloud.org:7"
    }, 
    "version": 1, 
    "keywords": [
      "propene dimerization", 
      "metal\u2212organic frameworks", 
      "zeolites", 
      "product distribution", 
      "Monte Carlo", 
      "molecular simulation"
    ], 
    "conceptrecid": "6", 
    "edited_by": 98, 
    "_files": [
      {
        "description": "Product distribution and thermodynamics of adsorption data are provided, see the README in the tar file for specific details", 
        "checksum": "md5:c170a77bbe419862fbd2b9700b16e7c9", 
        "key": "materials_cloud_data.tar.gz", 
        "size": 256627
      }
    ], 
    "mcid": "2017.0004/v1", 
    "doi": "10.24435/materialscloud:2017.0004/v1", 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States"
        ], 
        "givennames": "Yifei Michelle", 
        "familyname": "Liu"
      }, 
      {
        "affiliations": [
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States", 
          "Laboratory of Molecular Simulation, Institut des Sciences et Inge\u0301nierie Chimiques, Valais, Ecole Polytechnique Fe\u0301de\u0301rale de Lausanne (EPFL), Rue de l\u2019Industrie 17, CH-1951 Sion, Switzerland"
        ], 
        "givennames": "Berend", 
        "familyname": "Smit", 
        "email": "berend.smit@epfl.ch"
      }
    ], 
    "license_addendum": null, 
    "references": [
      {
        "comment": "Paper in which the method and results are presented", 
        "doi": "10.1021/acscatal.7b00712", 
        "type": "Journal reference", 
        "citation": "Liu, Y.M.; Smit, B.; Predicting Product Distribution of Propene Dimerization in Nanoporous Materials, ACS Catal., 2017, 7 (6), pp 3940-3948.", 
        "url": "http://pubs.acs.org/doi/abs/10.1021/acscatal.7b00712"
      }
    ], 
    "owner": 97
  }
}