Issue 40, 2014
From the journal:

Physical Chemistry Chemical Physics

Solvation structure and energetics of electrolytes for multivalent energy storage†

Saul H. Lapidus,‡a   Nav Nidhi Rajput,‡b   Xiaohui Qu,b   Karena W. Chapman,*a   Kristin A. Persson*b  and  Peter J. Chupas*a  

* Corresponding authors

a X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL, USA
E-mail: chupas@aps.anl.gov, chapmank@aps.anl.gov

b Environmental Energy Technology Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
E-mail: KAPersson@lbl.gov

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.

Graphical abstract: Solvation structure and energetics of electrolytes for multivalent energy storage

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Article information

DOI
https://doi.org/10.1039/C4CP03015J
Article type
Communication
Submitted
09 Jul 2014
Accepted
29 Aug 2014
First published
10 Sep 2014

Phys. Chem. Chem. Phys., 2014,16, 21941-21945

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Solvation structure and energetics of electrolytes for multivalent energy storage

S. H. Lapidus, N. N. Rajput, X. Qu, K. W. Chapman, K. A. Persson and P. J. Chupas, Phys. Chem. Chem. Phys., 2014, 16, 21941 DOI: 10.1039/C4CP03015J

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