Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 40, Pages 21913-21920Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b06457
Keywords
-
Funding
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences
- Lawrence Fellowship Program
Ask authors/readers for more resources
The development of sodium and potassium batteries offers a promising way to meet the scaling and cost challenges of energy storage. However, compared to Li+, several intrinsic properties of Na+ and K+, including their solvation and dynamics in typical organic electrolytes utilized in battery applications, are less well-understood. Here, we report a systematic investigation of Na+ and K+ in ethylene carbonate (EC) using first-principles molecular dynamics simulations. Our simulations reveal significant differences in the solvation structure and dynamical properties of Na+ and K+ compared to L+ We find that, in contrast to Li+ which exhibits a well-defined first solvation shell, the larger Na+ and K+ ions show more disordered and flexible solvation structures. These differences in solvation were found to significantly influence the ion dynamics, leading to larger diffusion coefficients of Na+ and K+ compared to Le. Our simulations also reveal a clear and interesting analog in the behavior of the ions in EC and aqueous environments, particularly in the specific ion effects on the solvent dynamics. This work provides fundamental understanding of the intrinsic properties of Na+ and K+ in organic electrolytes, which may ultimately influence the intercalation mechanism at the electrode-electrolyte interface and therefore battery performance, lifetime, and safety.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available