Competitive Lithium Solvation of Linear and Cyclic Carbonates from Quantum Chemistry

Borodin, Oleg; Olguin, Marco; Ganesh, P.; Kent, Paul; Allen, Joshua S.; Henderson, Wesley A.

doi:10.1039/C5CP05121E

Competitive Lithium Solvation of Linear and Cyclic Carbonates from Quantum Chemistry

Journal Article · Tue Nov 17 04:00:00 EST 2015 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C5CP05121E· OSTI ID:1332623

Borodin, Oleg; Olguin, Marco; Ganesh, P.; Kent, Paul; Allen, Joshua S.; Henderson, Wesley A.

The composition of the lithium cation (Li+) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics (BOMD) as a function of salt concentration with ethylene carbonate:dimethyl carbonate (EC:DMC)-LiPF6 as a model system. A slight coordination preference for EC over DMC to a Li+ was found at low salt concentrations, while a slightly higher preference for DMC over EC was found at high salt concentrations. Analysis of the relative binding energies of the (EC)n(DMC)m-Li+ and (EC)n(DMC)m-LiPF6 solvates in the gas-phase and for an implicit solvent (as a function of the solvent dielectric constant) indicated that the DMC-containing Li+ solvates were stabilized relative to (EC4)-Li+ and (EC)3-LiPF6 by immersing them in the implicit solvent. Such stabilization was more pronounced in the implicit solvents with a high dielectric constant. Results from previous Raman and IR experiments were reanalyzed and reconciled by correcting them for changes of the Raman activities, IR intensities and band shifts for the solvents which occur upon Li+ coordination. After these correction factors were applied to the results of BOMD simulations, the composition of the Li+ solvation shell from the BOMD simulations was found to agree well with the solvation numbers extracted from Raman experiments. Finally, the mechanism of the Li+ diffusion in the (EC:DMC)LiPF6 mixed solvent electrolyte was studied using the BOMD simulations.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (US)

Sponsoring Organization:: DOE Office of Science; USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1332623

Report Number(s):: PNNL-SA-113941; VT1201000

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 1 Vol. 18; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (83)

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions Hujo, Waldemar; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300813c	journal	October 2012
Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy Nie, Mengyun; Chalasani, Dinesh; Abraham, Daniel P. The Journal of Physical Chemistry C, Vol. 117, Issue 3, p. 1257-1267 https://doi.org/10.1021/jp3118055	journal	January 2013
Solvate Structures and Computational/Spectroscopic Characterization of LiPF ₆ Electrolytes Han, Sang-Don; Yun, Sung-Hyun; Borodin, Oleg The Journal of Physical Chemistry C, Vol. 119, Issue 16 https://doi.org/10.1021/acs.jpcc.5b00826	journal	April 2015
Change of Conductivity with Salt Content, Solvent Composition, and Temperature for Electrolytes of LiPF[sub 6] in Ethylene Carbonate-Ethyl Methyl Carbonate Ding, M. S.; Xu, K.; Zhang, S. S. Journal of The Electrochemical Society, Vol. 148, Issue 10 https://doi.org/10.1149/1.1403730	journal	January 2001
Kinetics of Lithium-Ion Transfer at the Interface between Li _0.35 La _0.55 TiO ₃ and Binary Electrolytes Yamada, Yuki; Sagane, Fumihiro; Iriyama, Yasutoshi The Journal of Physical Chemistry C, Vol. 113, Issue 32 https://doi.org/10.1021/jp9043539	journal	July 2009
Fracton excitation and Lévy flight dynamics in alkali silicate glasses Habasaki, Junko; Okada, Isao; Hiwatari, Yasuaki Physical Review B, Vol. 55, Issue 10 https://doi.org/10.1103/PhysRevB.55.6309	journal	March 1997
Ethylene Carbonate−Li ⁺ : A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases Masia, Marco; Probst, Michael; Rey, Rossend The Journal of Physical Chemistry B, Vol. 108, Issue 6 https://doi.org/10.1021/jp036673w	journal	February 2004
Combined quantum chemical/Raman spectroscopic analyses of Li+ cation solvation: Cyclic carbonate solvents—Ethylene carbonate and propylene carbonate Allen, Joshua L.; Borodin, Oleg; Seo, Daniel M. Journal of Power Sources, Vol. 267 https://doi.org/10.1016/j.jpowsour.2014.05.107	journal	December 2014
Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte Borodin, Oleg; Bedrov, Dmitry The Journal of Physical Chemistry C, Vol. 118, Issue 32 https://doi.org/10.1021/jp504598n	journal	July 2014
Modeling of lithium-ion batteries Newman, John; Thomas, Karen E.; Hafezi, Hooman Journal of Power Sources, Vol. 119-121 https://doi.org/10.1016/S0378-7753(03)00282-9	journal	June 2003
Structural and thermodynamic properties of liquid ethylene carbonate and propylene carbonate by Monte Carlo Simulations Silva, Luciene Borges; Freitas, Luiz Carlos Gomide Journal of Molecular Structure: THEOCHEM, Vol. 806, Issue 1-3 https://doi.org/10.1016/j.theochem.2006.10.014	journal	March 2007
Low-temperature performance of Li-ion cells with a LiBF4-based electrolyte Zhang, S.; Xu, K.; Jow, T. Journal of Solid State Electrochemistry, Vol. 7, Issue 3 https://doi.org/10.1007/s10008-002-0300-9	journal	March 2003
Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics Ganesh, P.; Jiang, De-en; Kent, P. R. C. The Journal of Physical Chemistry B, Vol. 115, Issue 12 https://doi.org/10.1021/jp2003529	journal	March 2011
Correlating Li ⁺ Solvation Sheath Structure with Interphasial Chemistry on Graphite von Wald Cresce, Arthur; Borodin, Oleg; Xu, Kang The Journal of Physical Chemistry C, Vol. 116, Issue 50 https://doi.org/10.1021/jp303610t	journal	December 2012
Solvation of Lithium Ions in Mixed Organic Electrolyte Solutions by Electrospray Ionization Mass Spectroscopy Matsuda, Yoshiharu; Fukushima, Tsuyoshi; Hashimoto, Hiroyuki Journal of The Electrochemical Society, Vol. 149, Issue 8 https://doi.org/10.1149/1.1489687	journal	January 2002
Apparent Molar Volume, Heat Capacity, and Conductance of Lithium Bis(trifluoromethylsulfone)imide in Glymes and Other Aprotic Solvents Brouillette, Dany; Perron, Gérald; Desnoyers, Jacques E. Journal of Solution Chemistry, Vol. 27, Issue 2, p. 151-182 https://doi.org/10.1023/A:1022609407560	journal	January 1998
Lithium-ion transfer between Li _x CoO ₂ and polymer gel electrolytes Yamada, Izumi; Iriyama, Yasutoshi; Abe, Takeshi Science and Technology of Advanced Materials, Vol. 7, Issue 6 https://doi.org/10.1016/j.stam.2006.07.005	journal	January 2006
Computer Simulation of LiPF[sub 6] Salt Association in Li-Ion Battery Electrolyte in the Presence of an Anion Trapping Agent Tasaki, Ken; Nakamura, Shinichiro Journal of The Electrochemical Society, Vol. 148, Issue 9 https://doi.org/10.1149/1.1386384	journal	January 2001
LiBOB-based gel electrolyte Li-ion battery for high temperature operation Zhang, S. S.; Xu, K.; Jow, T. R. Journal of Power Sources, Vol. 154, Issue 1 https://doi.org/10.1016/j.jpowsour.2005.03.196	journal	March 2006
Liquid-Solid Phase Diagrams of Binary Carbonates for Lithium Batteries Ding, Michael S.; Xu, Kang; Jow, T. Richard Journal of The Electrochemical Society, Vol. 147, Issue 5 https://doi.org/10.1149/1.1393419	journal	January 2000
Interfacing electrolytes with electrodes in Li ion batteries Xu, Kang; von Cresce, Arthur Journal of Materials Chemistry, Vol. 21, Issue 27 https://doi.org/10.1039/c0jm04309e	journal	January 2011
Kinetics of Lithium Ion Transfer at the Interface between Graphite and Liquid Electrolytes: Effects of Solvent and Surface Film Yamada, Yuki; Iriyama, Yasutoshi; Abe, Takeshi Langmuir, Vol. 25, Issue 21 https://doi.org/10.1021/la901829v	journal	November 2009
Solvation Structure of Li ⁺ in Concentrated LiPF ₆ −Propylene Carbonate Solutions Kameda, Yasuo; Umebayashi, Yasuhiro; Takeuchi, Munetaka The Journal of Physical Chemistry B, Vol. 111, Issue 22 https://doi.org/10.1021/jp072597b	journal	June 2007
Theoretical Studies To Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: Reduction Mechanisms of Ethylene Carbonate Wang, Yixuan; Nakamura, Shinichiro; Ue, Makoto Journal of the American Chemical Society, Vol. 123, Issue 47 https://doi.org/10.1021/ja0164529	journal	November 2001
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring Jorn, Ryan; Kumar, Revati; Abraham, Daniel P. The Journal of Physical Chemistry C, Vol. 117, Issue 8 https://doi.org/10.1021/jp3102282	journal	February 2013
Electrolytes for advanced batteries Blomgren, George E. Journal of Power Sources, Vol. 81-82 https://doi.org/10.1016/S0378-7753(99)00188-3	journal	September 1999
[sup 13]C NMR Spectroscopic, CV, and Conductivity Studies of Propylene Carbonate-Based Electrolytes Containing Various Lithium Salts Reddy, V. Prakash; Smart, Marshall C.; Chin, Keith B. Electrochemical and Solid-State Letters, Vol. 8, Issue 6 https://doi.org/10.1149/1.1904466	journal	January 2005
Properties of PC-EA Solvent and Its Solution of LiBOB Comparison of Linear Esters to Linear Carbonates for Use in Lithium Batteries Ding, Michael S.; Jow, T. Richard Journal of The Electrochemical Society, Vol. 152, Issue 6 https://doi.org/10.1149/1.1914757	journal	January 2005
Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF ₆ Electrolyte near Graphite Surface as a Function of Electrode Potential Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry C, Vol. 116, Issue 1 https://doi.org/10.1021/jp2101539	journal	December 2011
Local structure of Li+ in concentrated LiPF6–dimethyl carbonate solutions Kameda, Yasuo; Saito, Soshi; Umebayashi, Yasuhiro Journal of Molecular Liquids, Vol. 217 https://doi.org/10.1016/j.molliq.2015.07.004	journal	May 2016
Molecular dynamics studies of ionically conducting glasses and ionic liquids: Wave number dependence of intermediate scattering function Habasaki, J.; Ngai, K. L. The Journal of Chemical Physics, Vol. 133, Issue 12 https://doi.org/10.1063/1.3481099	journal	September 2010
Computational Study of γ-Butyrolactone and Li ⁺ /γ-butyrolactone in Gas and Liquid Phases Masia, Marco; Rey, Rossend The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp046979i	journal	November 2004
Lévy flight search patterns of wandering albatrosses Viswanathan, G. M.; Afanasyev, V.; Buldyrev, S. V. Nature, Vol. 381, Issue 6581 https://doi.org/10.1038/381413a0	journal	May 1996
Associations of Alkyl Carbonates: Intermolecular C−H···O Interactions Wang, Yixuan; Balbuena, Perla B. The Journal of Physical Chemistry A, Vol. 105, Issue 43 https://doi.org/10.1021/jp0126614	journal	November 2001
Molecular Dynamics Simulation of Li⁺BF₄^- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents Soetens, Jean-Christophe; Millot, Claude; Maigret, Bernard The Journal of Physical Chemistry A, Vol. 102, Issue 7 https://doi.org/10.1021/jp972457+	journal	January 1998
Explicit reversible integrators for extended systems dynamics Martyna, Glenn J.; Tuckerman, Mark E.; Tobias, Douglas J. Molecular Physics, Vol. 87, Issue 5 https://doi.org/10.1080/00268979600100761	journal	April 1996
Interfacial Reactions of Lithium-ion Batteries Ogumi, Zempachi Electrochemistry, Vol. 78, Issue 5 https://doi.org/10.5796/electrochemistry.78.319	journal	January 2010
Solvation Sheath of Li ⁺ in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry Xu, Kang; Lam, Yiufai; Zhang, Sheng S. The Journal of Physical Chemistry C, Vol. 111, Issue 20 https://doi.org/10.1021/jp068691u	journal	May 2007
Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode von Cresce, Arthur; Xu, Kang Electrochemical and Solid-State Letters, Vol. 14, Issue 10 https://doi.org/10.1149/1.3615828	journal	January 2011
Conductivity and Viscosity of PC-DEC and PC-EC Solutions of LiPF[sub 6] Ding, Michael S.; Jow, T. Richard Journal of The Electrochemical Society, Vol. 150, Issue 5 https://doi.org/10.1149/1.1566019	journal	January 2003
An improved electrolyte for the LiFePO4 cathode working in a wide temperature range Zhang, S. S.; Xu, K.; Jow, T. R. Journal of Power Sources, Vol. 159, Issue 1 https://doi.org/10.1016/j.jpowsour.2005.11.042	journal	September 2006
LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 110, Issue 10 https://doi.org/10.1021/jp056249q	journal	March 2006
13C NMR estimation of preferential solvation of lithium ions in non-aqueous mixed solvents Matsubara, Koshi; Kaneuchi, Rie; Maekita, Noriko Journal of the Chemical Society, Faraday Transactions, Vol. 94, Issue 24 https://doi.org/10.1039/a807010e	journal	January 1998
A Raman spectroscopic study of organic electrolyte solutions based on binary solvent systems of ethylene carbonate with low viscosity solvents which dissolve different lithium salts Morita, Masayuki; Asai, Yoshiko; Yoshimoto, Nobuko Journal of the Chemical Society, Faraday Transactions, Vol. 94, Issue 23 https://doi.org/10.1039/a806278a	journal	January 1998
Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates Vollmer, James M.; Curtiss, Larry A.; Vissers, Donald R. Journal of The Electrochemical Society, Vol. 151, Issue 1 https://doi.org/10.1149/1.1633765	journal	January 2004
Differentiating Contributions to “Ion Transfer” Barrier from Interphasial Resistance and Li ⁺ Desolvation at Electrolyte/Graphite Interface Xu, Kang; von Cresce, Arthur; Lee, Unchul Langmuir, Vol. 26, Issue 13 https://doi.org/10.1021/la1009994	journal	July 2010
Liquid/Solid Phase Diagrams of Binary Carbonates for Lithium Batteries Part II Ding, Michael S.; Xu, Kang; Zhang, Shengshui Journal of The Electrochemical Society, Vol. 148, Issue 4 https://doi.org/10.1149/1.1353568	journal	January 2001
Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models Bryantsev, Vyacheslav S. Theoretical Chemistry Accounts, Vol. 131, Issue 7 https://doi.org/10.1007/s00214-012-1250-7	journal	July 2012
Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy Yang, Li; Xiao, Ang; Lucht, Brett L. Journal of Molecular Liquids, Vol. 154, Issue 2-3 https://doi.org/10.1016/j.molliq.2010.04.025	journal	July 2010
Heterogeneous dynamics of ionic liquids from molecular dynamics simulations Habasaki, J.; Ngai, K. L. The Journal of Chemical Physics, Vol. 129, Issue 19 https://doi.org/10.1063/1.3005372	journal	November 2008
A study of the Li/Li+ couple in DMC and PC solvents Doucey, L.; Revault, M.; Lautié, A. Electrochimica Acta, Vol. 44, Issue 14 https://doi.org/10.1016/S0013-4686(98)00365-X	journal	March 1999
Electronic structure calculations on lithium battery electrolyte salts Johansson, Patrik Phys. Chem. Chem. Phys., Vol. 9, Issue 12 https://doi.org/10.1039/B612297C	journal	January 2007
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Xu, Kang Chemical Reviews, Vol. 104, Issue 10, p. 4303-4418 https://doi.org/10.1021/cr030203g	journal	October 2004
Oxidation of propylene carbonate containing LiBF4 or LiPF6 on LiCoO2 thin film electrode for lithium batteries Kanamura, Kiyoshi; Umegaki, Takao; Ohashi, Masahiro Electrochimica Acta, Vol. 47, Issue 3 https://doi.org/10.1016/S0013-4686(01)00736-8	journal	October 2001
Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters Afroz, Taliman; Seo, Daniel M.; Han, Sang-Don The Journal of Physical Chemistry C, Vol. 119, Issue 13 https://doi.org/10.1021/acs.jpcc.5b00309	journal	March 2015
LiPF6–EC–EMC electrolyte for Li-ion battery Zhang, S. S.; Jow, T. R.; Amine, K. Journal of Power Sources, Vol. 107, Issue 1 https://doi.org/10.1016/S0378-7753(01)00968-5	journal	April 2002
Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF ₆ Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 113, Issue 6 https://doi.org/10.1021/jp809614h	journal	February 2009
Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates Borodin, Oleg; Smith, G. D. Journal of Solution Chemistry, Vol. 36, Issue 6 https://doi.org/10.1007/s10953-007-9146-1	journal	April 2007
Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur The Journal of Physical Chemistry C, Vol. 117, Issue 11 https://doi.org/10.1021/jp309102c	journal	March 2013
Pulse-Gradient Spin-Echo ¹ H, ⁷ Li, and ¹⁹ F NMR Diffusion and Ionic Conductivity Measurements of 14 Organic Electrolytes Containing LiN(SO ₂ CF ₃ ) ₂ Hayamizu, Kikuko; Aihara, Yuichi; Arai, Shigemasa The Journal of Physical Chemistry B, Vol. 103, Issue 3 https://doi.org/10.1021/jp9825664	journal	January 1999
Role of Mixed Solvation and Ion Pairing in the Solution Structure of Lithium Ion Battery Electrolytes Seo, Daniel M.; Reininger, Stefanie; Kutcher, Mary The Journal of Physical Chemistry C, Vol. 119, Issue 25 https://doi.org/10.1021/acs.jpcc.5b03694	journal	June 2015
Structure and Energetics of Li ⁺ –(BF ₄ ^– ) _n , Li ⁺ –(FSI ^– ) _n , and Li ⁺ –(TFSI ^– ) _n : Ab Initio and Polarizable Force Field Approaches Bauschlicher, Charles W.; Haskins, Justin B.; Bucholz, Eric W. The Journal of Physical Chemistry B, Vol. 118, Issue 36 https://doi.org/10.1021/jp506422p	journal	August 2014
Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures Li, Tao Journal of The Electrochemical Society, Vol. 146, Issue 10 https://doi.org/10.1149/1.1392523	journal	January 1999
Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates Wang, Yixuan; Balbuena, Perla B. International Journal of Quantum Chemistry, Vol. 102, Issue 5 https://doi.org/10.1002/qua.20466	journal	January 2005
Understanding Li ⁺ –Solvent Interaction in Nonaqueous Carbonate Electrolytes with ¹⁷ O NMR Bogle, Xavier; Vazquez, Rafael; Greenbaum, Steven The Journal of Physical Chemistry Letters, Vol. 4, Issue 10 https://doi.org/10.1021/jz400661k	journal	May 2013
Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms McOwen, Dennis W.; Seo, Daniel M.; Borodin, Oleg Energy Environ. Sci., Vol. 7, Issue 1 https://doi.org/10.1039/C3EE42351D	journal	January 2014
Towards high throughput screening of electrochemical stability of battery electrolytes Borodin, Oleg; Olguin, Marco; Spear, Carrie E. Nanotechnology, Vol. 26, Issue 35 https://doi.org/10.1088/0957-4484/26/35/354003	journal	August 2015
Comparative study on transport properties for LiFAP and LiPF6 in alkyl-carbonates as electrolytes through conductivity, viscosity and NMR self-diffusion measurements Porion, Patrice; Dougassa, Yvon Rodrigue; Tessier, Cécile Electrochimica Acta, Vol. 114 https://doi.org/10.1016/j.electacta.2013.10.015	journal	December 2013
“Charge-Transfer” Process at Graphite/Electrolyte Interface and the Solvation Sheath Structure of Li[sup +] in Nonaqueous Electrolytes Xu, Kang Journal of The Electrochemical Society, Vol. 154, Issue 3 https://doi.org/10.1149/1.2409866	journal	January 2007
Characterization of organic electrolyte systems by nuclear magnetic resonance and molecular orbital simulation: Equilibrium constant and net charge distribution in solvation state Arai, Juichi; Nishimura, Katsunori; Muranaka, Yasushi Journal of Power Sources, Vol. 68, Issue 2 https://doi.org/10.1016/S0378-7753(97)02540-8	journal	October 1997
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Development of Many−Body Polarizable Force Fields for Li-Battery Applications: 2. LiTFSI-Doped Oligoether, Polyether, and Carbonate-Based Electrolytes Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 110, Issue 12 https://doi.org/10.1021/jp055080d	journal	March 2006
Mechanism of Dissolution of a Lithium Salt in an Electrolytic Solvent in a Lithium Ion Secondary Battery: A Direct Ab Initio Molecular Dynamics (AIMD) Study Tachikawa, Hiroto ChemPhysChem, Vol. 15, Issue 8 https://doi.org/10.1002/cphc.201301151	journal	March 2014
Solvation states and properties of binary mixtures of halogenated cyclic carbonates and a linear carbonate Katayama, Hideaki; Arai, Juichi; Akahoshi, Haruo Journal of Power Sources, Vol. 81-82 https://doi.org/10.1016/S0378-7753(98)00233-X	journal	September 1999
How Conductivities and Viscosities of PC-DEC and PC-EC Solutions of LiBF[sub 4], LiPF[sub 6], LiBOB, Et[sub 4]NBF[sub 4], and Et[sub 4]NPF[sub 6] Differ and Why Ding, Michael S.; Richard Jow, T. Journal of The Electrochemical Society, Vol. 151, Issue 12 https://doi.org/10.1149/1.1809575	journal	January 2004
Electrolyte Solvation and Ionic Association III. Acetonitrile-Lithium Salt Mixtures–Transport Properties Seo, Daniel M.; Borodin, Oleg; Balogh, Daniel Journal of The Electrochemical Society, Vol. 160, Issue 8 https://doi.org/10.1149/2.018308jes	journal	January 2013
Electrolytes and Interphases in Li-Ion Batteries and Beyond Xu, Kang Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500003w	journal	October 2014
Electrolytes and Interphasial Chemistry in Li Ion Devices Xu, Kang Energies, Vol. 3, Issue 1 https://doi.org/10.3390/en3010135	journal	January 2010
Li ⁺ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes Skarmoutsos, Ioannis; Ponnuchamy, Veerapandian; Vetere, Valentina The Journal of Physical Chemistry C, Vol. 119, Issue 9 https://doi.org/10.1021/jp511132c	journal	February 2015
Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions Borodin, Oleg; Smith, Grant D.; Jaffe, Richard L. Journal of Computational Chemistry, Vol. 22, Issue 6 https://doi.org/10.1002/jcc.1033	journal	January 2001
Transport Properties of LiPF[sub 6]-Based Li-Ion Battery Electrolytes Valo̸en, Lars Ole; Reimers, Jan N. Journal of The Electrochemical Society, Vol. 152, Issue 5 https://doi.org/10.1149/1.1872737	journal	January 2005
Development of Many−Body Polarizable Force Fields for Li-Battery Components: 1. Ether, Alkane, and Carbonate-Based Solvents Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 110, Issue 12 https://doi.org/10.1021/jp055079e	journal	March 2006
Electrolytes for Low Temperature Operations of Li-Ion Batteries Jow, R.; Zhang, Sheng S.; Xu, Kang 210th ECS Meeting, ECS Transactions https://doi.org/10.1149/1.2793578	conference	January 2007

Cited By (22)

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase Muralidharan, Ajay; Chaudhari, Mangesh I.; Pratt, Lawrence R. arXiv https://doi.org/10.48550/arxiv.1801.08907	preprint	January 2018
Exploring Classes of Co-Solvents for Fast-Charging Lithium-Ion Cells Hall, David S.; Eldesoky, Ahmed; Logan, E. R. Journal of The Electrochemical Society, Vol. 165, Issue 10 https://doi.org/10.1149/2.1351810jes	journal	January 2018
Improved lithium ion dynamics in crosslinked PMMA gel polymer electrolyte Hosseinioun, Ava; Nürnberg, Pinchas; Schönhoff, Monika RSC Advances, Vol. 9, Issue 47 https://doi.org/10.1039/c9ra05917b	journal	January 2019
Structure and polarization near the Li ⁺ ion in ethylene and propylene carbonates Pollard, Travis P.; Beck, Thomas L. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4992788	journal	October 2017
In situ Raman investigation of electrolyte solutions in the vicinity of graphite negative electrodes Song, Hee-Youb; Fukutsuka, Tomokazu; Miyazaki, Kohei Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/c6cp05489g	journal	January 2016
An ab initio molecular dynamics study of the solvation structure and ultrafast dynamics of lithium salts in organic carbonates: A comparison between linear and cyclic carbonates Zhang, Xiaoliu; Kuroda, Daniel G. The Journal of Chemical Physics, Vol. 150, Issue 18 https://doi.org/10.1063/1.5088820	journal	May 2019
Solvation behavior of carbonate-based electrolytes in sodium ion batteries Cresce, Arthur V.; Russell, Selena M.; Borodin, Oleg Physical Chemistry Chemical Physics, Vol. 19, Issue 1 https://doi.org/10.1039/c6cp07215a	journal	January 2017
Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution Cui, Wei; Lansac, Yves; Lee, Hochun Physical Chemistry Chemical Physics, Vol. 18, Issue 34 https://doi.org/10.1039/c6cp01667g	journal	January 2016
Spontaneous aggregation of lithium ion coordination polymers in fluorinated electrolytes for high-voltage batteries Malliakas, Christos D.; Leung, Kevin; Pupek, Krzysztof Z. Physical Chemistry Chemical Physics, Vol. 18, Issue 16 https://doi.org/10.1039/c6cp01157h	journal	January 2016
Temperature and Concentration Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes Landesfeind, Johannes; Gasteiger, Hubert A. Journal of The Electrochemical Society, Vol. 166, Issue 14 https://doi.org/10.1149/2.0571912jes	journal	January 2019
Anion effects on the solvation structure and properties of imide lithium salt-based electrolytes Wang, Li; Luo, Zhen; Xu, Hong RSC Advances, Vol. 9, Issue 71 https://doi.org/10.1039/c9ra07824j	journal	January 2019
Structures and dynamic properties of the LiPF 6 electrolytic solution under electric fields – a theoretical study Liu, Man; Chimtali, Peter J.; Huang, Xue-bin Physical Chemistry Chemical Physics, Vol. 21, Issue 24 https://doi.org/10.1039/c9cp00561g	journal	January 2019
Computer simulation study of the solvation of lithium ions in ternary mixed carbonate electrolytes: free energetics, dynamics, and ion transport Shim, Youngseon Physical Chemistry Chemical Physics, Vol. 20, Issue 45 https://doi.org/10.1039/c8cp05190a	journal	January 2018
Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry Self, Julian; Fong, Kara D.; Logan, E. R. Journal of The Electrochemical Society, Vol. 166, Issue 15 https://doi.org/10.1149/2.1061914jes	journal	January 2019
Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase Muralidharan, Ajay; Chaudhari, Mangesh I.; Pratt, Lawrence R. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-28869-x	journal	July 2018
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R. Topics in Current Chemistry Collections https://doi.org/10.1007/978-3-030-00593-1_3	book	January 2018
Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes Han, Sungho Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-42050-y	journal	April 2019
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R. Topics in Current Chemistry, Vol. 376, Issue 2 https://doi.org/10.1007/s41061-018-0187-2	journal	February 2018
All-temperature batteries enabled by fluorinated electrolytes with non-polar solvents Fan, Xiulin; Ji, Xiao; Chen, Long Nature Energy, Vol. 4, Issue 10 https://doi.org/10.1038/s41560-019-0474-3	journal	October 2019
Dynamics and morphology of solid electrolyte interphase (SEI) Single, Fabian; Horstmann, Birger; Latz, Arnulf Physical Chemistry Chemical Physics, Vol. 18, Issue 27 https://doi.org/10.1039/c6cp02816k	journal	January 2016
A theoretical study on Na ⁺ solvation in carbonate ester and ether solvents for sodium-ion batteries Liu, Qi; Wu, Feng; Mu, Daobin Physical Chemistry Chemical Physics, Vol. 22, Issue 4 https://doi.org/10.1039/c9cp05636j	journal	January 2020
Determination of Mass Transfer Parameters and Ionic Association of LiPF ₆ : Organic Carbonates Solutions Krachkovskiy, Sergey A.; Bazak, J. David; Fraser, Sean Journal of The Electrochemical Society, Vol. 164, Issue 4 https://doi.org/10.1149/2.1531704jes	journal	January 2017

Similar Records

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Journal Article · Mon Nov 16 19:00:00 EST 2015 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1238740

Investigation of Ion–Solvent Interactions in Nonaqueous Electrolytes Using in Situ Liquid SIMS

Journal Article · Mon Feb 05 23:00:00 EST 2018 · Analytical Chemistry · OSTI ID:1436847

Investigation of Ion-Solvent Interactions in Nonaqueous Electrolytes Using in Situ Liquid SIMS

Journal Article · Mon Mar 05 23:00:00 EST 2018 · Analytical Chemistry · OSTI ID:1566754

Related Subjects

batteries
carbonates
electrolyte
lithium
solvation

Competitive Lithium Solvation of Linear and Cyclic Carbonates from Quantum Chemistry

Citation Formats

References (83)

Cited By (22)

Similar Records

Related Subjects