Electrolyte design for reversible zinc metal chemistry

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Zhang, Bao</dc:creator>
  <dc:creator>Yao, Jia</dc:creator>
  <dc:creator>Wu, Chao</dc:creator>
  <dc:creator>Li, Yuanjian</dc:creator>
  <dc:creator>Liu, Jia</dc:creator>
  <dc:creator>Wang, Jiaqi</dc:creator>
  <dc:creator>Xiao, Tao</dc:creator>
  <dc:creator>Zhang, Tao</dc:creator>
  <dc:creator>Cai, Daqian</dc:creator>
  <dc:creator>Wu, Jiawen</dc:creator>
  <dc:creator>Seh, Zhi Wei</dc:creator>
  <dc:creator>Xi, Shibo</dc:creator>
  <dc:creator>Wang, Hao</dc:creator>
  <dc:creator>Sun, Wei</dc:creator>
  <dc:creator>Wan, Houzhao</dc:creator>
  <dc:creator>Fan, Hong Jin</dc:creator>
  <dc:date>2024-12-13</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.201</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:qz-e6</dc:identifier>
  <dc:identifier>mcid:2024.201</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2479</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>molecular dynamics</dc:subject>
  <dc:subject>electrolyte</dc:subject>
  <dc:subject>batteries</dc:subject>
  <dc:title>Electrolyte design for reversible zinc metal chemistry</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>