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{
"metadata": {
"mcid": "2024.201",
"edited_by": 576,
"_files": [
{
"size": 3806,
"description": "PDB files for solvation energy calculations and reduction potentials calculations",
"key": "QuantumChemistry.zip",
"checksum": "md5:cc21931dc72d83095d6af996ec1faffb"
},
{
"size": 1530877,
"description": "Molecular dynamics trajectories including initial and final configurations",
"key": "MolecularDynamics.zip",
"checksum": "md5:5d55f25883d88b93f39ca7bf5017ea48"
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],
"id": "2479",
"contributors": [
{
"givennames": "Bao",
"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": "Jia",
"affiliations": [
"Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China"
],
"familyname": "Yao"
},
{
"givennames": "Chao",
"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": "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"
],
"familyname": "Li"
},
{
"givennames": "Jia",
"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": "Jiaqi",
"affiliations": [
"School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China"
],
"familyname": "Wang"
},
{
"givennames": "Tao",
"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": "Daqian",
"affiliations": [
"School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
],
"familyname": "Cai"
},
{
"givennames": "Jiawen",
"affiliations": [
"School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore"
],
"familyname": "Wu"
},
{
"givennames": "Zhi Wei",
"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": "Shibo",
"affiliations": [
"Institute of Sustainability for Chemical, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), Singapore, 627833 Singapore"
],
"familyname": "Xi"
},
{
"givennames": "Hao",
"affiliations": [
"Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China"
],
"familyname": "Wang"
},
{
"email": "weisun@uestc.edu.cn",
"affiliations": [
"School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China"
],
"givennames": "Wei",
"familyname": "Sun"
},
{
"email": "houzhaow@hubu.edu.cn",
"affiliations": [
"Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China"
],
"givennames": "Houzhao",
"familyname": "Wan"
},
{
"email": "fanhj@ntu.edu.sg",
"affiliations": [
"School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China"
],
"givennames": "Hong Jin",
"familyname": "Fan"
}
],
"status": "published",
"title": "Electrolyte design for reversible zinc metal chemistry",
"references": [
{
"type": "Journal reference",
"citation": "Nature communications, 2025"
}
],
"license_addendum": null,
"license": "Creative Commons Attribution 4.0 International",
"doi": "10.24435/materialscloud:qz-e6",
"version": 1,
"_oai": {
"id": "oai:materialscloud.org:2479"
},
"publication_date": "Dec 13, 2024, 09:38:20",
"keywords": [
"molecular dynamics",
"electrolyte",
"batteries"
],
"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.",
"is_last": true,
"conceptrecid": "2478",
"owner": 1592
},
"revision": 3,
"updated": "2024-12-13T08:38:20.912662+00:00",
"id": "2479",
"created": "2024-12-13T02:11:17.105423+00:00"
}