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Solvation structure and energetics of electrolytes for multivalent energy storage

Publication Type

Journal Article

Date Published

09/2014

Authors

Lapidus, Saul H, Nav Nidhi Rajput, Xiaohui Qu, Karena W Chapman, Kristin A Persson, Peter J Chupas

DOI

10.1039/C4CP03015J

Abstract

By analysing X-ray pair distribution function data using a multivariate statistical approach, we isolate the cation solvation structure for monovalent (Li+ /Na+ /K+ ) and multivalent (Mg2+/Ca2+/Zn2+) electrolytes based on TFSI salts in diglyme. Parallel molecular dynamics simulations provide enhanced structural details. The data suggest that contact ion-pairs are a common feature in multivalent electrolytes.

Journal

Physical Chemistry Chemical Physics

Year of Publication

2014

Organization

Applied Energy Materials Group, Energy Storage and Distributed Resources Division