Structure and polarization near the Li+ ion in ethylene and propylene carbonates

The Journal of Chemical Physics
Travis P Pollard, Thomas L Beck

Abstract

Research on fundamental interactions in Li-ion batteries is accelerating due to the importance of developing batteries with enhanced energy and power densities while maintaining safety. Improving electrode materials and controlling the formation of the solid electrolyte interphase during the first battery charge have been the main focus areas for research. Ion-solvent interactions in the electrolyte are also of great importance in tuning solvation and transport properties, however. Here we present ab initio density functional theory simulations of a Li+ ion in ethylene and propylene carbonates. The aim is to obtain a detailed analysis of local solvation structure and solvent polarization near the ion and in the bulk. The results indicate the significance of molecular polarization for developing accurate solvation models. The simulations illustrate the substantial differences between ion solvation in water and in organic materials.

References

Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 24, 2001·Nature·J R Errington, P G Debenedetti
Dec 20, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·D AsthagiriJ D Kress
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Jul 23, 2004·The Journal of Chemical Physics·Nathan I HammerKit H Bowen
Oct 8, 2005·Journal of Computational Chemistry·David Van Der SpoelHerman J C Berendsen
Mar 11, 2006·The Journal of Physical Chemistry. B·Oleg Borodin, Grant D Smith
Jun 2, 2006·Biophysical Chemistry·Denis BucherMichael L Klein
Sep 1, 2006·The Journal of Chemical Physics·Christian KrekelerLuigi Delle Site
May 15, 2007·The Journal of Physical Chemistry. B·Yasuo KamedaTakeshi Usuki
Sep 25, 2007·The Journal of Chemical Physics·Joost VandeVondele, Jürg Hutter
Jun 6, 2008·The Journal of Chemical Physics·Marco Masia
Jul 30, 2009·The Journal of Physical Chemistry. B·Oleg Borodin
Jan 19, 2010·The Journal of Chemical Physics·Zhen ZhaoThomas L Beck
Nov 18, 2010·Biophysical Journal·Sameer Varma, Susan B Rempe
Jan 8, 2011·Physical Chemistry Chemical Physics : PCCP·Igor Leontyev, Alexei Stuchebrukhov
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Jul 7, 2011·The Journal of Physical Chemistry. B·Thomas L Beck
Jul 19, 2011·Journal of Chemical Information and Modeling·Martin Brehm, Barbara Kirchner
Sep 12, 2012·Angewandte Chemie·Nam-Soon ChoiPeter G Bruce
Nov 24, 2012·The Journal of Physical Chemistry. B·Niccolò PeruzziPiero Baglioni
Jan 4, 2013·Accounts of Chemical Research·Brent C Melot, J-M Tarascon
Jan 9, 2013·Journal of the American Chemical Society·John B Goodenough, Kyu-Sung Park
Mar 29, 2013·The Journal of Chemical Physics·Xinli YouSteven W Rick
Aug 20, 2014·The Journal of Chemical Physics·Katrin Forster-Tonigold, Axel Groß
Sep 2, 2014·Physical Chemistry Chemical Physics : PCCP·Jacob W SmithRichard J Saykally
Aug 11, 2015·Physical Chemistry Chemical Physics : PCCP·Tamara Husch, Martin Korth
Aug 13, 2015·Physical Chemistry Chemical Physics : PCCP·Tamara Husch, Martin Korth
May 16, 2013·The Journal of Physical Chemistry Letters·Xavier BogleKang Xu
Aug 22, 2015·The Journal of Physical Chemistry. B·Ayse ArslanarginSteven W Rick
Nov 26, 2015·The Journal of Physical Chemistry. B·Xinli YouLawrence R Pratt
Nov 26, 2015·Physical Chemistry Chemical Physics : PCCP·Oleg BorodinWesley A Henderson
Jun 9, 2009·Journal of Chemical Theory and Computation·Elvira GuàrdiaMarco Masia
Nov 2, 2016·Journal of Chemical Theory and Computation·Mangesh I ChaudhariSusan B Rempe

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Nov 4, 2020·The Journal of Chemical Physics·Xiaobing Chen, Daniel G Kuroda
Feb 24, 2021·The Journal of Physical Chemistry. B·Andrew E Eisenhart, Thomas L Beck
May 30, 2019·Chemical Reviews·Dmitry BedrovChristian Schröder
Oct 29, 2019·The Journal of Physical Chemistry. B·Xiaobing ChenDaniel G Kuroda

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