MIL‐96‐Al for Li–S Batteries: Shape or Size?

  • Pengbiao Geng
    School of Chemistry and Chemical Engineering Yangzhou University Yangzhou Jiangsu 225009 P. R. China
  • Lei Wang
    Department of Chemical Engineering School of Environmental and Chemical Engineering Shanghai University 99 Shangda Road Shanghai 200444 P. R. China
  • Meng Du
    School of Chemistry and Chemical Engineering Yangzhou University Yangzhou Jiangsu 225009 P. R. China
  • Yang Bai
    School of Chemistry and Chemical Engineering Yangzhou University Yangzhou Jiangsu 225009 P. R. China
  • Wenting Li
    School of Chemistry and Chemical Engineering Yangzhou University Yangzhou Jiangsu 225009 P. R. China
  • Yanfang Liu
    National & Local Joint Engineering Research Center for Mineral Salt Deep Utilization Key Laboratory for Palygorskite Science and Applied Technology of Jiangsu Province Huaiyin Institute of Technology Huaian Jiangsu 223003 China
  • Shuangqiang Chen
    Department of Chemical Engineering School of Environmental and Chemical Engineering Shanghai University 99 Shangda Road Shanghai 200444 P. R. China
  • Pierre Braunstein
    Université de Strasbourg CNRS CHIMIE UMR 7177 4 rue Blaise Pascal Laboratoire de Chimie de Coordination Strasbourg Cedex 67081 France
  • Qiang Xu
    School of Chemistry and Chemical Engineering Yangzhou University Yangzhou Jiangsu 225009 P. R. China
  • Huan Pang
    School of Chemistry and Chemical Engineering Yangzhou University Yangzhou Jiangsu 225009 P. R. China

抄録

<jats:title>Abstract</jats:title><jats:p>Metal–organic frameworks (MOFs) with controllable shapes and sizes show a great potential in Li–S batteries. However, neither the relationship between shape and specific capacity nor the influence of MOF particle size on cyclic stability have been fully established yet. Herein, MIL‐96‐Al with various shapes, forming hexagonal platelet crystals (HPC), hexagonal bipyramidal crystals (HBC), and hexagonal prismatic bipyramidal crystals (HPBC) are successfully prepared via cosolvent methods. Density functional theory (DFT) calculations demonstrate that the HBC shape with highly exposed (101) planes can effectively adsorb lithium polysulfides (LPS) during the charge/discharge process. By changing the relative proportion of the cosolvents, HBC samples with different particle sizes are prepared. When these MIL‐96‐Al crystals are used as sulfur host materials, it is found that those with a smaller size of the HBC shape deliver higher initial capacity. These investigations establish that different crystal planes have different adsorption abilities for LPS, and that the MOF particle size should be considered for a suitable sulfur host. More broadly, this work provides a strategy for designing sulfur hosts in Li–S batteries.</jats:p>

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