skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on June 27, 2019

Title: First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment

The molecular environment affects the oxidation properties of solvent and additives.
Authors:
ORCiD logo [1] ; ORCiD logo [1]
  1. Department of Chemical Engineering, Texas A&M University, College Station, USA
Publication Date:
Grant/Contract Number:
EE-0007766
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 27; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1458587

Han, Jaebeom, and Balbuena, Perla B. First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment. United Kingdom: N. p., Web. doi:10.1039/C8CP02912A.
Han, Jaebeom, & Balbuena, Perla B. First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment. United Kingdom. doi:10.1039/C8CP02912A.
Han, Jaebeom, and Balbuena, Perla B. 2018. "First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment". United Kingdom. doi:10.1039/C8CP02912A.
@article{osti_1458587,
title = {First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment},
author = {Han, Jaebeom and Balbuena, Perla B.},
abstractNote = {The molecular environment affects the oxidation properties of solvent and additives.},
doi = {10.1039/C8CP02912A},
journal = {Physical Chemistry Chemical Physics},
number = 27,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

Works referenced in this record:

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
journal, May 1980
  • McLean, A. D.; Chandler, G. S.
  • The Journal of Chemical Physics, Vol. 72, Issue 10, p. 5639-5648
  • DOI: 10.1063/1.438980

Electrolyte Additive in Support of 5 V Li Ion Chemistry
journal, January 2011
  • von Cresce, Arthur; Xu, Kang
  • Journal of The Electrochemical Society, Vol. 158, Issue 3, p. A337-A342
  • DOI: 10.1149/1.3532047

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012
  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d