Sacrificial anion reduction mechanism for electrochemical stability improvement in highly concentrated Li-salt electrolyte

Journal of Physical Chemistry C

Volumn 118, Issue 26, 2014, Pages 14091-14097

  Sodeyama, Keitaro ^a,b   Yamada, Yuki ^a,c   Aikawa, Koharu ^b,d   Yamada, Atsuo ^a,c   Tateyama, Yoshitaka ^a,b,e  

^a KYOTO UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

^d UNIVERSITY OF TSUKUBA   (Japan)

^e JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN FOR TESTABILITY; ELECTROLYTES; ELECTRONS; LITHIUM; MOLECULAR DYNAMICS; NEGATIVE IONS; SULFUR DIOXIDE;

CONTROL PARAMETERS; ELECTROCHEMICAL STABILITIES; GUIDING PRINCIPLES; LITHIUM-ION BATTERY; ONE-ELECTRON REDUCTIONS; REDUCTION MECHANISMS; REDUCTION STABILITY; REDUCTIVE DECOMPOSITION;

REDUCTION;

EID: 84903763391     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp501178n     Document Type: Article

References (38)

1. Goodenough, J. B.; Kim, Y. Challenges for Rechargeable Li Batteries Chem. Mater. 2010, 22, 587-603
2. Xu, K. Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Chem. Rev. 2004, 104, 4303-4417
3. 2 as An Electrode for Rechargeable Lithium Batteries Nature 1996, 381, 499-500
4. Tarascon, J.-M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries Nature 2001, 414, 359-367
5. Lund, H. In Organic Electrochemistry, 4 th ed.; Lund, H.; Hammerich, O., Eds.; CRC Press; Boca Raton, FL, 2001; pp 263-265.
6. 2 Batteries Electrochemistry 2011, 79, 876-881
7. Yamada, Y.; Furukawa, K.; Sodeyama, K.; Yaegashi, M.; Kikuchi, K.; Tateyama, Y.; Yamada, A. Unusual Stability of Acetonitrile-based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries J. Am. Chem. Soc. 2014, 136, 5039-5046
8. Yamada, Y.; Takazawa, Y.; Miyazaki, K.; Abe, T. Electrochemical Lithium Intercalation into Graphite in Dimethyl Sulfoxide-Based Electrolytes: Effect of Solvation Structure of Lithium Ion J. Phys. Chem. C 2010, 114, 11680-11685
9. Yoshida, K.; Nakamura, M.; Kazue, Y.; Tachikawa, N.; Tsuzuki, S.; Seki, S.; Dokko, K.; Watanabe, M. Oxidative-Stability Enhancement and Charge Transport Mechanism in Glyme-Lithium Salt Equimolar Complexes J. Am. Chem. Soc. 2011, 133, 13121-13129
10. Ueno, K.; Yoshida, K.; Tsuchiya, M.; Tachikawa, N.; Dokko, K.; Watanabe, M. Glyme-Lithium Salt Equimolar Molten Mixtures: Concentrated Solutions or Solvate Ionic Liquids? J. Phys. Chem. B 2012, 116, 11323-11331
11. Suo, L.; Hu, Y.-S.; Li, H.; Armand, M.; Chen, L. A New Class of Solvent-in-Salt Electrolyte for High-Energy Rechargeable Metallic Lithium Batteries Nat. Commun. 2013, 4, 1481
12. Yamada, Y.; Yaegashi, M.; Abe, T.; Yamada, A. A Superconcentrated Ether Electrolyte for Fast-Charging Li-Ion Batteries Chem. Commun. 2013, 49, 11194-11196
13. Seo, D. M.; Borodin, O.; Han, S.-D.; Boyle, P. D.; Henderson, W. A. Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts J. Electrochem. Soc. 2012, 159, A1489-A1500
14. Seo, D. M.; Borodin, O.; Han, S.-D.; Ly, Q.; Boyle, P. D.; Henderson, W. A. Electrolyte Solvation and Ionic Association I. Acetonitrile-Lithium Salt Mixtures: Intermediate and Highly Associated Salts J. Electrochem. Soc. 2012, 159, A553-A565
15. Umebayashi, Y.; Mitsugi, T.; Fukuda, S.; Fujimori, T.; Fujii, K.; Kanzaki, R.; Takeuchi, M.; Ishiguro, S.-I. Lithium Ion Solvation in Room-Temperature Ionic Liquids Involving Bis(trifluoromethanesulfonyl) Imide Anion Studied by Raman Spectroscopy and DFT Calculations J. Phys. Chem. B 2007, 111, 13028-13032
16. 2N] Ionic Liquid and Its Lithium Salt Mixture: Experimental and Theoretical Study of Self-Diffusion Coeffecients, Conductivities, and Intermolecular Interactions J. Phys. Chem. B 2010, 114, 16329-16336
17. 3, and -C≡N Substituents on Lithium Battery Salt Stability and Dissociation Electrochemistry 2012, 80, 18-25
18. Ushirogata, K.; Sodeyama, K.; Okuno, Y.; Tateyama, Y. Reductive Decomposition Mechanism of Ethylene Carbonate and Vinylene Carbonate Solvents in Li-Ion Battery Electrolyte J. Am. Chem. Soc. 2013, 135, 11967-11974
19. Leung, K. Two-Electron Reduction of Ethylene Carbonate: A Quantum Chemistry Re-Examination of Mechanisms Chem. Phys. Lett. 2013, 568-569, 1-8
20. Laino, T.; Curioni, A. A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide Chem.-Eur. J. 2012, 18, 3510-3520
21. Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474
22. CPMD. http://www.cpmd.org/.
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Errata: Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1997, 78, 1396-1396
25. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
26. Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic Separable Dual-Space Gaussian Pseudopotentials from H to Rn Phys. Rev. B 1998, 58, 3641-3662
27. Krack, M. Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functional Theor. Chem. Acc. 2005, 114, 145-152
28. Nose, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
29. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
30. Sprik, M.; Ciccotti, G. Free Energy from Constrained Molecular Dynamics J. Chem. Phys. 1998, 109, 7737-7744
31. Takamuku, T.; Tabata, M.; Yamaguchi, A.; Nishimoto, J.; Kumamoto, M.; Wakita, H.; Yamaguchi, T. Liquid Structure of Acetonitrile-Water Mixtures by X-ray Diffraction and Infrared Spectroscopy J. Phys. Chem. B 1998, 102, 8880-8888
32. 2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell J. Phys. Chem. C 2011, 115, 19849-19855
33. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
34. Fleischmann, M.; Mengoli, G.; Pletcher, D. The Cathodic Reduction of Acetonitrile A New Synthesis of Tin Tetramethyl J. Electroanal. Chem. 1973, 43, 308-310
35. 2 Cells J. Electrochem. Soc. 1982, 129, 1857-1861
36. Irish, D. E.; Hill, I. R.; Archambault, P.; Atkinson, G. F. Investigations of Electrode Surfaces in Acetonitrile Solutions Using Surface-Enhanced Raman Spectroscopy J. Solution Chem. 1985, 14, 221-243
37. Murphy, K.; Azad, S.; Bennett, D. W.; Tysoe, W. T. Adsorption, Decomposition and Isomerization of Methyl Isocyanide and Acetonitrile on Pd(111) Surf. Sci. 2000, 467, 1-9
38. Gu, R. A.; Cao, P. G.; Sun, Y. H.; Tian, Z. Q. Surface-Enhanced Raman Spectroscopy Studies of Platinum Surfaces in Acetonitrile Solutions J. Electroanal. Chem. 2002, 528, 121-126