English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Lithium-ion battery performance is strongly influenced by the ionicconductivity of the electrolyte, which depends on the speed at which Li ionsmigrate across the cell and relates to their solvation structure. The choice ofsolvent can greatly impact both solvation and diffusivity of Li ions. We usefirst principles molecular dynamics to examine the solvation and diffusion ofLi ions in the bulk organic solvents ethylene carbonate (EC), ethyl methylcarbonate (EMC), and a mixture of EC/EMC. We find that Li ions are solvated byeither carbonyl or ether oxygen atoms of the solvents and sometimes by thePF$_6^-$ anion. Li$^+$ prefers a tetrahedrally-coordinated first solvationshell regardless of which species are involved, with the specific preferredsolvation structure dependent on the organic solvent. In addition, we calculateLi diffusion coefficients in each electrolyte, finding slightly largerdiffusivities in the linear carbonate EMC compared to the cyclic carbonate EC.The magnitude of the diffusion coefficient correlates with the strength ofLi$^+$ solvation. Corresponding analysis for the PF$_6^-$ anion shows greaterdiffusivity associated with a weakly-bound, poorly defined first solvationshell. These results may be used to aid in the design of new electrolytes toimprove Li-ion battery performance.

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics