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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
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Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study.
Samuel Emilsson1, Marcelo Albuquerque2,3, Pernilla Öberg1
1Department of Fibre and Polymer Technology, Division of Coating Technology, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
ACS Physical Chemistry Au
|January 27, 2025
Summary
Dicarbonates improve liquid electrolyte safety and stability. Their end groups significantly influence ion transport, with limited solvent exchange around lithium ions, enhancing battery performance.
Area of Science:
- Electrochemistry
- Materials Science
- Computational Chemistry
Background:
- Liquid electrolytes are crucial for batteries but face safety and stability challenges.
- Dicarbonates offer potential improvements over traditional linear carbonates like dimethyl carbonate (DMC) and diethyl carbonate (DEC).
Purpose of the Study:
- To investigate the impact of dicarbonate structure on physical and ion transport properties.
- To compare dicarbonate electrolytes with linear carbonates (DMC, DEC) for battery applications.
Main Methods:
- Molecular dynamics simulations were employed to analyze solvation structure and ion transport.
- Four dicarbonate structures with varied end groups and spacers were computationally modeled.
Main Results:
- Dicarbonate end groups significantly influence ion transport properties.
- Dicarbonate electrolytes exhibit higher anion coordination numbers compared to linear carbonates.
- Limited solvent exchange around lithium ions was observed in dicarbonate systems, with restricted coordination.
Conclusions:
- Dicarbonates present a promising alternative for safer and more stable liquid electrolytes.
- The structural design of dicarbonates, particularly end groups, is key to optimizing ion transport.
- Li+ transport in dicarbonates is characterized by coordinated movement with solvent molecules and anions.
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