Role of mixed solvation and ion pairing in the solution structure of lithium ion battery electrolytes

Journal of Physical Chemistry C

Volumn 119, Issue 25, 2015, Pages 14038-14046

  Seo, Daniel M ^a   Reininger, Stefanie ^a   Kutcher, Mary ^a   Redmond, Kaitlin ^a   Euler, William B ^a   Lucht, Brett L ^a  

^a University of Rhode Island   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONATION; ELECTRIC BATTERIES; ELECTROLYTES; ETHYLENE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; IONS; LITHIUM ALLOYS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROPYLENE; SOLVENTS;

ELECTROLYTE SOLUTIONS; FTIR AND NMR SPECTROSCOPY; HIGH SALT CONCENTRATION; LOW SALT CONCENTRATION; MIXED-SOLVENT SYSTEMS; PROPYLENE CARBONATE; SOLUTION STRUCTURES; SOLVENT COORDINATION;

LITHIUM-ION BATTERIES;

EID: 84933056239     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b03694     Document Type: Article

References (45)

1. Whittingham, M. S. Lithium Batteries and Cathode Materials Chem. Rev. 2004, 104, 4271-4301
2. Zhang, W.-J. A Review of the Electrochemical Performance of Alloy Anodes for Lithium-ion Batteries J. Power Sources 2011, 196, 13-24
3. Goriparti, S.; Miele, E.; De Angelis, F.; Di Fabrizio, E.; Zaccaria, R. P.; Capiglia, C. Review on Recent Progress of Nanostructured Anode Materials for Li-ion Batteries J. Power Sources 2014, 257, 421-443
4. Xu, K. Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Chem. Rev. 2004, 104, 4303-4417
5. Jeong, S.-K.; Inabac, M.; Iriyama, Y.; Abe, T.; Ogumib, Z. Electrochemical Intercalation of Lithium Ion within Graphite from Propylene Carbonate Solutions Electrochem. Solid-State Lett. 2003, 6, A13-A15
6. Cresce, A. W.; Borodin, O.; Xu, K. Correlating Li+ Solvation Sheath Structure with Interphasial Chemistry on Graphite J. Phys. Chem. C 2012, 116, 26111-26117
7. Xu, K.; Lam, Y.; Zhang, S. S.; Jow, R. T.; Curtis, T. B. Solvation Sheath of Li+ in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry J. Phys. Chem. C 2007, 111, 7411-7421
8. Cresce, A.; Xu, K. Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode Electrochem. Solid-State Lett. 2011, 14, A154-A156
9. Barthel, J.; Buchner, R.; Wismeth, E. FTIR Spectroscopy of Ion Solvation of LiClO4 and LiSCN in Acetonitrile, Benzonitrile, and Propylene Carbonate J. Soln. Chem. 2004, 29, 937-954
10. Yang, Li.; Xiao, A.; Lucht, B. L. Investigation of Solvation in Lithium Ion Battery Electrolytes by NMR Spectroscopy J. Mol. Liq. 2010, 154, 131-133
11. Hyodo, S.-A.; Okabayashi, K. Raman Intensity Study of Local Structure in Non-aqueous Electrolyte Solutions-I. Cation-solvent Interaction in LiClO4/Ethylene Carbonate Electrochim. Acta 1989, 11, 1551-1556
12. Cazzanelli, E.; Croce, F.; Appetecchi, G. B.; Benevelli, F.; Mustarelli, P. Li+ Solvation in Ethylene Carbonate-Propylene Carbonate Concentrated Solutions: A Comprehensive Model J. Chem. Phys. 1997, 107, 5740-5747
13. Klassen, B.; Aroca, R.; Nazri, M.; Nzari, G. A. Raman Spectra and Transport Properties of Lithium Perchlorate in Ethylene Carbonate Based Binary Solvent Systems for Lithium Batteries J. Phys. Chem. B 1998, 102, 4795-4801
14. Borodin, O.; Han, S.-D.; Daubert, J. S.; Seo, D. M.; Yun, S.-H.; Henderson, W. A. Electrolyte Solvation and Ionic Association: VI. Acetonitrile-Lithium Salt Mixtures: Highly Associated Salts Revisited J. Electrochem. Soc. 2015, 162, A501-A510
15. Takeuchi, M.; Matubayasi, N.; Kameda, Y.; Minofar, B.; Ishiguro, S.; Umebayashi, Y. Free-Energy and Structural Analysis of Ion Solvation and Contact Ion-Pair Formation of Li+ with BF4- and PF6- in Water and Carbonate Solvents J. Phys. Chem. B 2012, 116, 6476-6487
16. Nie, M.; Abraham, D. P.; Seo, D. M.; Chen, Y.; Bose, A.; Lucht, B. Role of Solution Structure in Solid Electrolyte Interphase (SEI) Formation on Graphite with LiPF6 in Propylene Carbonate (PC) J. Phys. Chem. C 2013, 117, 25381-25389
17. 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
18. Seo, D. M.; Borodin, O.; Han, S.-D.; Boyle, P. D.; Henderson, W. A. Electrolyte Solvation and Ionic Association I. Acetonitrile-Lithium Salt Mixtures: Intermediated and Highly Associated Salts J. Electrochem. Soc. 2012, 159, A553-A565
19. Borodin, O.; Smith, G. D. Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6 J. Phys. Chem. B 2009, 113, 1763-1776
20. Borodin, O.; Smith, G. D. LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations J. Phys. Chem. B 2006, 110, 4971-4977
21. Borodin, O.; Smith, G. D. Development of Many-Body Polarizable Force Fields for Li-Battery Applications: 2. LiTFSI-Doped Oligoether, Polyether, and Carbonate-Based Electrolyte J. Phys. Chem. B 2006, 110, 6293-6299
22. Guyomard, D.; Tarascon, J. M. Rechargeable Li1+xMn2O4/Carbon Cells with a New Electrolyte Composition: Potentiostatic Studies and Application to Practical Cells J. Electrochem. Soc. 1993, 140, 3071-3081
23. Tarascon, J. M.; Guyomard, D. New Electrolyte Compositions Stable over the 0 to 5 V Voltage Range and Compatible with the Li1+xMn2O4/carbon Li-ion Cells Solid State Ionics 1994, 69, 293-305
24. Campion, C. L.; Li, W.; Lucht, B. L. Thermal Decomposition of LiPF6 Based Electrolyte for Lithium Ion Batteries J. Electrochem. Soc. 2005, 152, A2327-A2334
25. Brooksby, P. A.; Fawcett, W. R. Infrared (Attenuated Total Reflection) Study of Propylene Carbonate Solutions Containing Lithium and Sodium Perchlorate Spectrochim. Acta, Part A 2006, 64, 372-382
26. Battisti, D.; Nazri, G. A.; Klassen, B.; Aroca, R. Vibrational Studies of Lithium Perchlorate in Propylene Carbonate Solutions J. Phys. Chem. 1993, 97, 5826-5830
27. Fortunato, B.; Mirone, P.; Fini, G. Infrared and Raman Spectra and Vibrational Assignment of Ethylene Carbonate Spectrochim. Acta 1971, 27A, 1917-1927
28. Durig, J. R.; Clark, J. W.; Casper, J. M. Vibrational Spectra of Small Ring Compounds J. Mol. Struct. 1970, 5, 67-84
29. Morita, M.; Asai, Y.; Yoshimoto, N.; Ishikawa, M. 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 J. Chem. Soc., Faraday Trans. 1998, 94, 3451-3456
30. Lucht, B. L.; Collum, D. B. Lithium Hexamethyldisilazide: A View of Lithium Ion Solvation Through a Glass-Bottom Boat Acc. Chem. Res. 1999, 32, 1035-1042
31. Smith, J. W.; Lam, R. K.; Sheardy, A. T.; Shih, O.; Rizzuto, A. M.; Borodin, O.; Harris, S. J.; Prendergast, D.; Saykally, R. J. X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte Phys. Chem. Chem. Phys. 2014, 16, 23568-23575
32. Lucht, B. L.; Collum, D. B. Ethereal Solvation of Lithium Hexamethyldisilazide (LiHMDS): Unexpected Relationships of Solvation Number, Solvation Energy, and Aggregation State J. Am. Chem. Soc. 1995, 117, 9863-9874
33. Aroca, R.; Nazri, M.; Nazri, G. A.; Camargo, A. J.; Trsic, M. Vibrational Spectra and Ion-Pair Properties of Lithium Hexafluorophosphate in Ethylene Carbonate Based Mixed-Solvent Systems for Lithium Batteries J. Solution Chem. 2000, 29, 1047-1060
34. Lucht, B. L.; Collum, D. B. Structure of Lithium Hexamethyldisilazide (LiHMDS): Spectroscopic Study of Ethereal Solvation in the Slow-Exchange Limit J. Am. Chem. Soc. 1994, 116, 6009-6010
35. Bogle, X.; Vazquez, R.; Greenbaum, S.; Cresce, A. W.; Xu, K. Understanding Li+-Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR J. Phys. Chem. Lett. 2013, 4, 1664-1668
36. Kingston, B.; Symons, M. C. Solvation spectra. Part 44.-Nuclear Magnetic Resonance Study of Binary Solvent Mixtures: Water Structural Effects J. Chem. Soc., Faraday Trans. 2 1973, 69, 978-992
37. Barnes, T. A.; Kaminski, J. W.; Borodin, O.; Miller, T. F. Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures J. Phys. Chem. C 2015, 119, 3865-3880
38. Borodin, O.; Smith, G. D. Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6 J. Phys. Chem. B 2009, 113, 1763-1776
39. Kar, B. P.; Ramanathan, N.; Sundararajan, K.; Viswanathan, K. S. Conformations of Dimethyl Carbonate and Its Complexes with Water: A Matrix Isolation Infrared and Ab Initio Study J. Mol. Struct. 2012, 1024, 84-93
40. Li, T.; Balbuena, P. B. Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures J. Electrochem. Soc. 1999, 146, 3613-3622
41. Bhatt, M. D.; Cho, M.; Cho, K. Conduction of Li+ Cation in Ethylene Carbonate (EC) and Propylene Carbonate (PC): Comparative Studies Using Density Functional Theory J. Solid State Electr. 2012, 16, 435-441
42. Nie, M.; Chalasani, D.; Abraham, D. P.; Chen, Y.; Bose, A.; Lucht, B. L. Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy J. Phys. Chem. C 2013, 117, 1257-1267
43. Yamada, Y.; Iriyama, Y.; Abe, T.; Ogumi, Z. Kinetics of Lithium Ion Transfer at the Interface between Graphite and Liquid Electrolyte: Effects of Solvent and Surface Film Langmuir 2009, 25, 12766-12770
44. Xu, K.; Cresce, A.; Lee, U. Differentiating Contributions to "Ion Transfer" Barrier from Interphasial Resistance and Li+ Desolvation at Electrolyte/Graphite Interface Langmuir 2010, 26, 11538-11543
45. Vatamanu, J.; Borodin, O.; Smith, G. D. Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential J. Phys. Chem. C 2012, 116, 1114-1121