On electrolyte-dependent formation of solid electrolyte interphase film in lithium-ion batteries: Strong sensitivity to small structural difference of electrolyte molecules

Journal of Physical Chemistry C

Volumn 118, Issue 20, 2014, Pages 10874-10882

  Takenaka, Norio ^a,b   Suzuki, Yuichi ^a   Sakai, Hirofumi ^a   Nagaoka, Masataka ^a,b,c  

^a NAGOYA UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; FUNCTIONAL GROUPS; GLOBAL WARMING; LITHIUM BATTERIES; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; REACTION KINETICS; RENEWABLE ENERGY RESOURCES; SOLID ELECTROLYTES;

EXPERIMENTAL EVIDENCE; LIQUID ELECTROLYTES; MICROSCOPIC CHARACTERISTICS; PROPYLENE CARBONATE; REDUCTIVE DECOMPOSITION; RENEWABLE ENERGY SOURCE; SOLID ELECTROLYTE INTERPHASE FILM; STRUCTURAL DIFFERENCES;

SEEBECK EFFECT;

EID: 84901296915     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5018696     Document Type: Article

References (32)

1. Balbuena, P. B.; Wang, Y. Lithium-Ion Batteries: Solid-Electrolyte Interphase; Imperial College Press: London, 2004.
2. Xu, K. Nonaquesous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Chem. Rev. 2004, 104, 4303-4417
3. Abu-Lebdeh, Y. Nanotechnology for Lithium-Ion Batteries; Splinger: New York, 2013.
4. Aurbach, D.; Ein-Ely, Y.; Zaban, A. The Surface Chemistry of Lithium Electrodes in Alkyl Carbonate Solutions J. Electrochem. Soc. 1994, 141, L1-L3
5. Aurbach, D.; Zaban, A.; Schecheter, A.; Ein-Ely, Y.; Zinigrad, E.; Markovsky, B. The Study of Electrolyte Solutions Based on Ethylene and Diethyl Carbonates for Rechargeable Li Batteries J. Electrochem. Soc. 1995, 142, 2873-2882
6. Peled, E.; Golodnitsky, D.; Ardel, G. Advanced Model for Solid Electrolyte Interphase Electrodes in Liquid and Polymer Electrolytes J. Electrochem. Soc. 1997, 144, L208-L210
7. Komaba, S.; Murata, W.; Ishikawa, T.; Yabuuchi, N.; Ozeki, T.; Nakayama, T.; Ogata, A.; Gotoh, K.; Fujiwara, K. Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries Adv. Funct. Mater. 2011, 21, 3859-3867
8. Wang, Y.; Nakamura, S.; Ue, M.; Balubuena, P. B. Theoretical Studies to Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: Reduction Mechanisms of Ethylene Carbonate J. Am. Chem. Soc. 2001, 123, 11708-11718 (Pubitemid 33121792)
9. Wang, Y.; Nakamura, S.; Tasaki, K.; Balubuena, P. B. Theoretical Studies to Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: How Does Vinylene Carbonate Play Its Role as an Electrolyte Additive? J. Am. Chem. Soc. 2002, 124, 4408-4421 (Pubitemid 34441573)
10. Wang, Y.; Balbuena, P. B. Theoretical Insights into the Reductive Decompositions of Propylene Carbonate and Vinylene Carbonate: Density Functional Theory Studies J. Phys. Chem. B 2002, 106, 4486-4495 (Pubitemid 35282020)
11. Vollmer, J. M.; Curtiss, L. A.; Vissers, D. R.; Amine, K. Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates A Quantum Chemical Study J. Electrochem. Soc. 2004, 151, A178-A183
12. Ushirogata, K.; Sodeyama, K.; Okuno, Y.; Tateyama, Y. Additive Effect on Reductive Decomposition and Binding of Carbonate Based Solvent toward Solid Electrolyte Interphase Formation in Lithium-Ion Battery J. Am. Chem. Soc. 2013, 135, 11967-11974
13. Bedrov, D.; Smith, G. D.; van Duin, A. C. T. Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF J. Phys. Chem. A 2012, 116, 2978-2985
14. Leung, K.; Budzien Ab Initio Molecular Dynamics Simulations of the Initial Stage of Solid-Electrolyte Interphase Formation on Lithium Ion Battery Graphite Anodes J. Phys. Chem. Chem. Phys. 2010, 12, 6583-6586
15. Leung, K.; Qi, Y.; Zavadil, K. R.; Jung, Y. S.; Dillon, A. C.; Cavanagh, A. S.; Lee, S.-H.; George, S. M. Using Atomic Layer Decomposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principle Modeling and Experimental Studies J. Am. Chem. Soc. 2011, 133, 14741-14754
16. Ganesh, P.; Kent, P. R. C.; Jiang, D. Solid-Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics J. Phys. Chem. C 2012, 116, 24476-24481
17. Kim, S. P.; van Duin, A. C. T.; Shenoy, V. B. Effect of Electrolytes on the Structure and Evolution of the Solid Electrolyte Interphase (SEI) in Li-Ion Batteries: A Molecular Dynamics Study J. Power Sources 2011, 196, 8590-8597
18. Song, X. Y.; Kinoshita, K.; Tran, T. D. J. Microstructural Characterization of Lithiated Graphite Electrochem. Soc. 1996, 143, L120-L123
19. Nagaoka, M.; Suzuki, Y.; Okamoto, T.; Takenaka, N. A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution Chem. Phys. Lett. 2013, 583, 80-86
20. 6] Phys. Chem. Chem. Phys. 2009, 11, 5584-5590
21. Allen, M. P.; Tildsley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
22. nd Ed.; Splinger-Verlag: Berlin, 1990.
23. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. Equation of State Calculations by Fast Computing Machines J. Chem. Phys. 1953, 21, 1087-1092
24. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of General Amber Force Field J. Comput. Chem. 2004, 25, 1157-1174
25. Liu, Z.; Huang, S.; Wang, W. A Refined Force Filed for Molecular Simulation of Imidazolium-Based Ionic Liquids J. Phys. Chem. B 2004, 108, 12978-12989
26. 6 in Propylene Carbonate Solutions J. Chem. Phys. B 2000, 104, 5040-5044
27. 2 J. Phys. Chem. B 1999, 103, 519-524 (Pubitemid 129680716)
28. Case, D. A. AMBER 9; University of California: San Francisco, CA, 2006.
29. Fong, R.; von Sacken, U.; Dahn, J. R. Studies of Lithium Intercalation into Carbons Using Nonaqueous Electrochemical Cells J. Electrochem. Soc. 1990, 137, 2009-2013 (Pubitemid 21732681)
30. Shu, Z. X.; McMillan, R. S.; Murray, J. J. Electrochemical Intercalation of Lithium into Graphite J. Electrochem. Soc. 1993, 140, 922-927
31. Hofmann, D.; Entrialgo-Castano, M.; Lerbret, A.; Heuchel, M.; Yampolskii, Y. Molecular Modeling Investigation of Free Volume Distributions in Stiff Chain Polymers with Conventional and Ultrahigh Free Volume: Comparison between Molecular Modeling and Positron Lifetime Studies Macromolecules 2003, 36, 8528-8538
32. Leung, K.; Rempe, S. B.; Foster, M. E.; Ma, Y.; de la Hoz, J. M. M.; Sai, N.; Balbuena, P. B. Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries J. Electrochem. Soc. 2014, 161, A213-A221