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Title: X-ray absorption spectroscopy of LiBF 4 in propylene carbonate. A model lithium ion battery electrolyte

Abstract

Since their introduction into the commercial marketplace in 1991, lithium ion batteries have become increasingly ubiquitous in portable technology. Nevertheless, improvements to existing battery technology are necessary to expand their utility for larger-scale applications, such as electric vehicles. Advances may be realized from improvements to the liquid electrolyte; however, current understanding of the liquid structure and properties remains incomplete. X-ray absorption spectroscopy of solutions of LiBF 4 in propylene carbonate (PC), interpreted using first-principles electronic structure calculations within the eXcited electron and Core Hole (XCH) approximation, yields new insight into the solvation structure of the Li + ion in this model electrolyte. By generating linear combinations of the computed spectra of Li +-associating and free PC molecules and comparing to the experimental spectrum, we find a Li +–solvent interaction number of 4.5. This result suggests that computational models of lithium ion battery electrolytes should move beyond tetrahedral coordination structures.

Authors:
 [1];  [1];  [1];  [2];  [2];  [3];  [4];  [4];  [1]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. U.S. Army Research Lab., Adelphi, MD (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1214423
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 16; Journal Issue: 43; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Smith, Jacob W., Lam, Royce K., Sheardy, Alex T., Shih, Orion, Rizzuto, Anthony M., Borodin, Oleg, Harris, Stephen J., Prendergast, David, and Saykally, Richard J. X-ray absorption spectroscopy of LiBF 4 in propylene carbonate. A model lithium ion battery electrolyte. United States: N. p., 2014. Web. doi:10.1039/C4CP03240C.
Smith, Jacob W., Lam, Royce K., Sheardy, Alex T., Shih, Orion, Rizzuto, Anthony M., Borodin, Oleg, Harris, Stephen J., Prendergast, David, & Saykally, Richard J. X-ray absorption spectroscopy of LiBF 4 in propylene carbonate. A model lithium ion battery electrolyte. United States. doi:10.1039/C4CP03240C.
Smith, Jacob W., Lam, Royce K., Sheardy, Alex T., Shih, Orion, Rizzuto, Anthony M., Borodin, Oleg, Harris, Stephen J., Prendergast, David, and Saykally, Richard J. Wed . "X-ray absorption spectroscopy of LiBF 4 in propylene carbonate. A model lithium ion battery electrolyte". United States. doi:10.1039/C4CP03240C. https://www.osti.gov/servlets/purl/1214423.
@article{osti_1214423,
title = {X-ray absorption spectroscopy of LiBF 4 in propylene carbonate. A model lithium ion battery electrolyte},
author = {Smith, Jacob W. and Lam, Royce K. and Sheardy, Alex T. and Shih, Orion and Rizzuto, Anthony M. and Borodin, Oleg and Harris, Stephen J. and Prendergast, David and Saykally, Richard J.},
abstractNote = {Since their introduction into the commercial marketplace in 1991, lithium ion batteries have become increasingly ubiquitous in portable technology. Nevertheless, improvements to existing battery technology are necessary to expand their utility for larger-scale applications, such as electric vehicles. Advances may be realized from improvements to the liquid electrolyte; however, current understanding of the liquid structure and properties remains incomplete. X-ray absorption spectroscopy of solutions of LiBF4 in propylene carbonate (PC), interpreted using first-principles electronic structure calculations within the eXcited electron and Core Hole (XCH) approximation, yields new insight into the solvation structure of the Li+ ion in this model electrolyte. By generating linear combinations of the computed spectra of Li+-associating and free PC molecules and comparing to the experimental spectrum, we find a Li+–solvent interaction number of 4.5. This result suggests that computational models of lithium ion battery electrolytes should move beyond tetrahedral coordination structures.},
doi = {10.1039/C4CP03240C},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 43,
volume = 16,
place = {United States},
year = {Wed Aug 20 00:00:00 EDT 2014},
month = {Wed Aug 20 00:00:00 EDT 2014}
}

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Cited by: 23 works
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