Bao Zhang^1,2, Jia Yao³, Chao Wu^4,5, Yuanjian Li⁶, Jia Liu^6,7, Jiaqi Wang¹, Tao Xiao², Tao Zhang², Daqian Cai², Jiawen Wu², Zhi Wei Seh⁶, Shibo Xi⁵, Hao Wang³, Wei Sun^1*, Houzhao Wan^3*, Hong Jin Fan^1*

1 School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, PR China

2 School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371 Singapore

3 Hubei Key Laboratory of Micro-Nanoelectronic Materials and Devices, School of Microelectronics, Hubei University, Wuhan, 430062, PR China

4 College of Materials Science and Engineering, Sichuan University, Chengdu, 610065, PR China

5 Institute of Sustainability for Chemical, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), Singapore, 627833 Singapore

6 Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis #08-03, Singapore, 138634 Singapore

7 Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore, 117543 Singapore

* Corresponding authors emails: weisun@uestc.edu.cn, houzhaow@hubu.edu.cn, fanhj@ntu.edu.sg

DOI10.24435/materialscloud:qz-e6 [version v1]

Publication date: Dec 13, 2024

How to cite this record

Bao Zhang, Jia Yao, Chao Wu, Yuanjian Li, Jia Liu, Jiaqi Wang, Tao Xiao, Tao Zhang, Daqian Cai, Jiawen Wu, Zhi Wei Seh, Shibo Xi, Hao Wang, Wei Sun, Houzhao Wan, Hong Jin Fan, Electrolyte design for reversible zinc metal chemistry, Materials Cloud Archive 2024.201 (2024), https://doi.org/10.24435/materialscloud:qz-e6

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.

Materials Cloud sections using this data

Files

File name	Size	Description
QuantumChemistry.zip MD5md5:cc21931dc72d83095d6af996ec1faffb	3.7 KiB	PDB files for solvation energy calculations and reduction potentials calculations
MolecularDynamics.zip MD5md5:5d55f25883d88b93f39ca7bf5017ea48	1.5 MiB	Molecular dynamics trajectories including initial and final configurations

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External references

Keywords

molecular dynamics electrolyte batteries