Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics

Journal of Physical Chemistry B

Volumn 119, Issue 4, 2015, Pages 1535-1545

  Ong, Mitchell T ^a   Verners, Osvalds ^b   Draeger, Erik W ^a   Van Duin, Adri C T ^b   Lordi, Vincenzo ^a   Pask, John E ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONATION; DIFFUSION; ELECTRIC BATTERIES; ELECTROLYTES; ETHYLENE; IONS; LITHIUM; LITHIUM ALLOYS; LITHIUM-ION BATTERIES; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; SOLVATION; SOLVENTS;

CYCLIC CARBONATES; ETHYL METHYL CARBONATE; ETHYLENE CARBONATE; FIRST PRINCIPLES MOLECULAR DYNAMICS; LINEAR CARBONATES; ORGANIC ELECTROLYTE; REACTIVE MOLECULAR DYNAMICS; SOLVATION STRUCTURE;

LITHIUM BATTERIES;

EID: 84921897573     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp508184f     Document Type: Article

References (53)

1. Goodenough, J.; 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. 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.
4. 6 Electrolyte near Graphite Surface as a Function of Electrode Potential. J. Phys. Chem. C 2012, 116, 1114-1121.
5. Ganesh, P.; Kent, P. R. C.; Jiang, D.-E. 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.
6. Leung, K. Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries. J. Phys. Chem. C 2013, 117, 1539-1547.
7. 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.
8. Jorn, R.; Kumar, R.; Abraham, D. P.; Voth, G. A. Atomistic Modeling of the Electrode-Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring. J. Phys. Chem. C 2013, 117, 3747-3761.
9. Ogata, S.; Ohba, N.; Kouno, T. Multi-Thousand-Atom DFT Simulation of Li-Ion Transfer through the Boundary between the Solid-Electrolyte Interface and Liquid Electrolyte in a Li-Ion Battery. J. Phys. Chem. C 2013, 117, 17960-17968.
10. 4 and LiSCN in Acetonitrile, Benzonitrile, and Propylene Carbonate. J. Solution Chem. 2000, 29, 937-954.
11. 4 Concentrated Solutions in Ethylene Carbonate-Propylene Carbonate. Solid State Ionics 1996, 86-88, 379-384.
12. 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.
13. Klassen, B.; Aroca, R.; Nazri, M.; Nazri, 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. 6/PC Solutions. Electrochim. Acta 1999, 44, 2371-2377.
15. Yang, L.; Xiao, A.; Lucht, B. L. Investigation of Solvation in Lithium Ion Battery Electrolytes by NMR Spectroscopy. J. Mol. Liq. 2010, 154, 131-133.
16. 17O NMR. J. Phys. Chem. Lett. 2013, 4, 1664-1668.
17. Fukushima, T.; Matsuda, Y.; Hashimoto, H.; Arakawa, R. Studies on Solvation of Lithium Ions in Organic Electrolyte Solutions by Electrospray Ionization-Mass Spectroscopy. Electrochem. Solid-State Lett. 2001, 4, A127-A128.
18. 6-Propylene Carbonate Solutions. J. Phys. Chem. B 2007, 111, 6104-6109.
19. Soetens, J.-C.; Millot, C.; Maigret, B.; Bakó, I. Molecular Dynamics Simulation and X-ray Diffraction Studies of Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate in Liquid Phase. J. Mol. Liq. 2001, 92, 201-216.
20. 2. J. Phys. Chem. B 1999, 103, 519-524.
21. 19F Diffusion Coefficients and Thermal Properties of Non-Aqueous Electrolyte Solutions for Rechargeable Lithium Batteries. J. Power Sources 1999, 81-82, 859-862.
22. Borodin, O.; Smith, G. D. LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations. J. Phys. Chem. B 2006, 110, 4971-4977.
23. 6. J. Phys. Chem. B 2009, 113, 1763-1776.
24. - in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents. J. Phys. Chem. A 1998, 102, 1055-1061.
25. Li, T.; Balbuena, P. Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures. J. Electrochem. Soc. 1999, 146, 3613.
26. Tasaki, K. Computational Study of Salt Association in Li-Ion Battery Electrolyte. J. Electrochem. Soc. 2002, 149, A418-A425.
27. +: A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases. J. Phys. Chem. B 2004, 108, 2016-2027.
28. Tasaki, K.; Goldberg, A.; Winter, M. On the Difference in Cycling Behaviors of Lithium-Ion Battery Cell between the Ethylene Carbonate- and Propylene Carbonate-Based Electrolytes. Electrochim. Acta 2011, 56, 10424-10435.
29. Yu, J.; Balbuena, P. B.; Budzien, J.; Leung, K. Hybrid DFT Functional-Based Static and Molecular Dynamic Studies of Excess Electron in Liquid Ethylene Carbonate. J. Electrochem. Soc. 2011, 158, A400-A410.
30. Wang, Y.; Nakamura, S.; Ue, M.; Balbuena, 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.
31. Wang, Y.; Balbuena, P. Theoretical Studies on Cosolvation of Li Ion and Solvent Reductive Decomposition in Binary Mixtures of Aliphatic Carbonates. Int. J. Quantum Chem. 2005, 102, 724.
32. Leung, K.; Budzien, J. Ab Initio Molecular Dynamics Simulations of the Initial Stages of Solid-Electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes. Phys. Chem. Chem. Phys. 2010, 12, 6583-6586.
33. Ganesh, P.; Jiang, D.-E.; Kent, P. R. C. Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab Initio Molecular Dynamics. J. Phys. Chem. B 2011, 115, 3085-3090.
34. + within Liquid Ethylene Carbonate. Modell. Simul. Mater. Sci. Eng. 2012, 20, 065004.
35. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A., III. ReaxFF: A Reactive Force Field for Hydrocarbons. J. Phys. Chem. A 2001, 105, 9396-9409.
36. Blöchl, P. E. Projector Augmented-Wave Method. Phys. Rev. B 1994, 50, 17953-17979.
37. Kresse, G.; Joubert, D. From Ultrasoft Pseudo Potentials to the Projector Augmented-Wave Method. Phys. Rev. B 1999, 59, 1758-1775.
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Erratum: Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1997, 78, 1396.
40. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11186.
41. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Comput. Mater. Sci. 1996, 6, 15-50.
42. Nose, S. A Unified Formulation of the Constant Temperature Molecular-Dynamics Methods. J. Chem. Phys. 1984, 81, 511.
43. Hoover, G. H. Canonical Dynamics: Equilibrium Phase-Space Distributions. Phys. Rev. A 1985, 31, 1695.
44. Impey, R. W.; Madden, P. A.; McDonald, I. R. Hydration and Mobility of Ions in Solution. J. Phys. Chem. 1983, 87, 5071-5083.
45. 4. Phys. Rev. B 2007, 76, 134301.
46. Green, M. S. Markoff Random Processes and the Statistical Mechanics of Time-Dependent Phenomena. II. Irreversible Processes in Fluids. J. Chem. Phys. 1954, 22, 398-413.
47. Kubo, R. Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems. J. Phys. Soc. Jpn. 1957, 12, 570-586.
48. Einstein, A. The Motion of Elements Suspended in Static Liquids as Claimed in the Molecular Kinetic Theory of Heat. Ann. Phys. 1905, 17, 549-560.
49. Wood, B. Exploring the Kinetics and Thermodynamics in Fast-Ion Conductors and Hydrogen-Storage Materials Using Ab-Initio Molecular Dynamics. Ph.D. Thesis, Massachusetts Institute of Technology, Cambridge, MA, 2001.
50. Islam, M.; Bryantsev, V. S.; van Duin, A. C. T. ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition During Li/SWCNT Anode Discharge in Lithium Sulfur Batteries. J. Electrochem. Soc. 2014, 161, E3009-E3014.
51. 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.
52. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys. 1995, 117, 1-19.
53. Aktulga, H. M.; Fogarty, J. C.; Pandit, S. A.; Grama, A. Y. Parallel Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques. Parallel Comput. 2012, 38, 245-259.