Electrolyte design for reversible zinc metal chemistry

JSON Export

{
  "revision": 3, 
  "id": "2479", 
  "created": "2024-12-13T02:11:17.105423+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:qz-e6", 
    "status": "published", 
    "title": "Electrolyte design for reversible zinc metal chemistry", 
    "mcid": "2024.201", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "PDB files for solvation energy calculations and reduction potentials calculations", 
        "key": "QuantumChemistry.zip", 
        "size": 3806, 
        "checksum": "md5:cc21931dc72d83095d6af996ec1faffb"
      }, 
      {
        "description": "Molecular dynamics trajectories including initial and final configurations", 
        "key": "MolecularDynamics.zip", 
        "size": 1530877, 
        "checksum": "md5:5d55f25883d88b93f39ca7bf5017ea48"
      }
    ], 
    "owner": 1592, 
    "_oai": {
      "id": "oai:materialscloud.org:2479"
    }, 
    "keywords": [
      "molecular dynamics", 
      "electrolyte", 
      "batteries"
    ], 
    "conceptrecid": "2478", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "Nature communications, 2025"
      }
    ], 
    "publication_date": "Dec 13, 2024, 09:38:20", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2479", 
    "description": "Here we present an on-demand strategy for electrolytes design to surpass 99.9% Coulombic efficiency (CE) in zinc metal anode. This strategy synergizes various effects by specifically targeting the two critical factors: plating morphology and the anode-electrolyte interface.  In this dataset, we simulated the solvation structures and bilayer structures of various electrolytes by molecular dynamics simulations. We found Triethyl phosphate and dimethylformamide can  induce the free-water-poor inner Helmholtz plane and reduce the interfacial water activity. Furthermore, the MD results imply that the dual-salt introduces more anions into the Zn2+ primary solvation sheath, and the DMF co-solvent is also able to enter the solvation sheath.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China", 
          "School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
        ], 
        "familyname": "Zhang", 
        "givennames": "Bao"
      }, 
      {
        "affiliations": [
          "Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China"
        ], 
        "familyname": "Yao", 
        "givennames": "Jia"
      }, 
      {
        "affiliations": [
          "College of Materials Science and Engineering, Sichuan University, Chengdu, 610065, PR China", 
          "Institute of Sustainability for Chemical, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), Singapore, 627833 Singapore"
        ], 
        "familyname": "Wu", 
        "givennames": "Chao"
      }, 
      {
        "affiliations": [
          "Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis #08-03, Singapore, 138634 Singapore"
        ], 
        "familyname": "Li", 
        "givennames": "Yuanjian"
      }, 
      {
        "affiliations": [
          "Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis #08-03, Singapore, 138634 Singapore", 
          "Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore, 117543 Singapore"
        ], 
        "familyname": "Liu", 
        "givennames": "Jia"
      }, 
      {
        "affiliations": [
          "School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China"
        ], 
        "familyname": "Wang", 
        "givennames": "Jiaqi"
      }, 
      {
        "affiliations": [
          "School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
        ], 
        "familyname": "Xiao", 
        "givennames": "Tao"
      }, 
      {
        "affiliations": [
          "School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
        ], 
        "familyname": "Zhang", 
        "givennames": "Tao"
      }, 
      {
        "affiliations": [
          "School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
        ], 
        "familyname": "Cai", 
        "givennames": "Daqian"
      }, 
      {
        "affiliations": [
          "School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
        ], 
        "familyname": "Wu", 
        "givennames": "Jiawen"
      }, 
      {
        "affiliations": [
          "Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis #08-03, Singapore, 138634 Singapore"
        ], 
        "familyname": "Seh", 
        "givennames": "Zhi Wei"
      }, 
      {
        "affiliations": [
          "Institute of Sustainability for Chemical, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), Singapore, 627833 Singapore"
        ], 
        "familyname": "Xi", 
        "givennames": "Shibo"
      }, 
      {
        "affiliations": [
          "Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China"
        ], 
        "familyname": "Wang", 
        "givennames": "Hao"
      }, 
      {
        "email": "weisun@uestc.edu.cn", 
        "affiliations": [
          "School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China"
        ], 
        "familyname": "Sun", 
        "givennames": "Wei"
      }, 
      {
        "email": "houzhaow@hubu.edu.cn", 
        "affiliations": [
          "Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China"
        ], 
        "familyname": "Wan", 
        "givennames": "Houzhao"
      }, 
      {
        "email": "fanhj@ntu.edu.sg", 
        "affiliations": [
          "School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China"
        ], 
        "familyname": "Fan", 
        "givennames": "Hong Jin"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-12-13T08:38:20.912662+00:00"
}