Toward first principles prediction of voltage dependences of electrolyte/electrolyte interfacial processes in lithium ion batteries

Journal of Physical Chemistry C

Volumn 117, Issue 46, 2013, Pages 24224-24235

  Leung, Kevin ^a   Tenney, Craig M ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ELECTROLYTE DECOMPOSITION; ETHYLENE CARBONATE; FUTURE PREDICTIONS; INTERFACIAL PROCESS; LITHIUM-ION BATTERY; NEGATIVE SURFACE CHARGES; THERMODYNAMIC INTEGRATION TECHNIQUES;

ELECTRODES; ELECTROLYTES; ETHYLENE; LIQUIDS; LITHIUM BATTERIES; MOLECULAR DYNAMICS;

LITHIUM;

EID: 84888625323     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp408974k     Document Type: Article

References (80)

1. Advances in Lithium-Ion Batteries; van Schalkwijk, W. A., Scrosati, B., Eds.; Kluwer: New York, 2002.
2. Lithium-Ion Batteries: Solid-Electrolyte Interphase; Wang, Y., Balbuena, P. B., Eds.; Imperial College: London, 2004.
3. Lithium Batteries; Peled, E., Ed.; Academic Press: London, 1983.
4. Xu, K. Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Chem. Rev. 2004, 104, 4303-4417
5. Winget, P.; Cramer, C. J.; Truhlar, D. G. Computation of Equilibrium Oxidation and Reduction Potentials for Reversible and Dissociative Electron-Transfer Reactions in Solution Theor. Chem. Acc. 2004, 112, 217-227
6. 2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory J. Phys. Chem. A 2010, 114, 12716-12724
7. Hughes, T. F.; Friesner, R. A. Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450 J. Chem. Theory Comput. 2012, 8, 442-459
8. Konezny, S. J.; Doherty, M. D.; Luca, O. R.; Crabtree, R. H.; Soloveichik, G. L.; Batista, V. S. Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes J. Phys. Chem. C 2012, 116, 6349-6356
9. Adriaanse, C.; Cheng, J.; Chau, V.; Sulpizi, M.; VandeVondele, J.; Sprik, M. Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water J. Phys. Chem. Lett. 2012, 3, 3411-3415
10. Halley, J. W.; Mazzolo, A.; Zhou, Y.; Price, D. First-Principles Simulations of the Electrolde/Electrolyte Interface J. Electroanal. Chem. 1998, 450, 273-280
11. 2O Interface Phys. Rev. B 2010, 82, 081406
12. Cheng, J.; Sprik, M. Alignment of Electronic Energy Levels at Electrochemical Interfaces Phys. Chem. Chem. Phys. 2012, 14, 11245-11267
13. Schnur, S.; Gross, A. Properties of Metal-Water Interfaces Studied from First Principles New J. Phys. 2009, 11, 125003
14. Schnur, S.; Gross, A. Challenges in the First-Principles Description of Reactions in Electrocatalysis Catal. Today 2011, 165, 129-137
15. Otani, M.; Hamada, I.; Sugino, O.; Morikawa, Y.; Okamoto, Y.; Ikeshoji, T. Electrode Dynamics from First Principles J. Phys. Soc. Jpn. 2008, 77, 024802
16. Otani, M.; Sugino, O. First-principles Calculations of Charged Surfaces and Interfaces: A Plane-Wave Non-repeated Slab Approach Phys. Rev. B 2006, 73, 115407
17. Zipoli, F.; Car, R.; Cohen, M. H.; Selloni, A. Simulation of Electrocatalytic Hydrogen Production by a Bioinspired Catalyst Anchored to a Pyrite Electrode J. Am. Soc. Chem. 2010, 132, 8593-8601
18. Nazmutdinov, R. R.; Bronshtein, M. D.; Berezin, A. S.; Soldano, G.; Schmickler, W. Bond Breaking Electron Transfer Across a Conducting Nanowire(nanotube)/Electrolyte Solution Interface: The Role of Electrical Double Layer Effects J. Electroanal. Chem. 2011, 660, 309-313
19. Santos, E.; Quaino, P.; Schmickler, W. Theory of Electrocatalysis: Hydrogen Evolution and More Phys. Chem. Chem. Phys. 2012, 14, 11224-11233
20. Letchworth-Weaver, K.; Arias, T. A. Joint Density Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge Phys. Rev. B 2012, 96, 075140
21. 3Ni(111) J. Phys. Chem. C 2012, 116, 4698-4704
22. Taylor, C. D.; Wasileski, S. A.; Filhol, J.-S.; Neurock, M. First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential From Atomic and Electronic Structure Phys. Rev. B 2006, 73, 165402
23. Bjorketun, M. E.; Zeng, Z. H.; Ahmed, R.; Tripkovic, V.; Thygesen, K. S.; Rossmeisl, J. Avoiding Pitfalls in the Modeling of Electrochemical Interfaces Chem. Phys. Lett. 2013, 555, 145-148
24. Rossmeisl, J.; Skulason, E.; Bjorketun, M. E.; Tripkovic, V.; Norskov, J. K. Modeling the Electrified Solid-Liquid Interface Chem. Phys. Lett. 2008, 466, 68-71
25. Tripkovic, V.; Bjorketun, M. E.; Skulason, E.; Rossmeisl, J. Standard Hydrogen Electrode and Potential of Zero Charge in Density Functional Calculations Phys. Rev. B 2011, 84, 115452
26. Guggenheim, E. A. The Conceptions of Electrical Potential Difference Between Two Phases and the Individual Activities of Ions J. Phys. Chem. 1929, 33, 842-849
27. Pratt, L. R. Contact Potentials of Solution Interfaces: Phase Equilibrium and Interfacial Electric Fields J. Phys. Chem. 1992, 96, 25-33
28. Siepmann, J. I.; Sprik, M. Influence of Surface Topology and Electrostatic Potential on Water/Electrode Systems J. Chem. Phys. 1995, 102, 511-524
29. 6 Electrolyte near Graphite Surface as a Function of Electrode Potential J. Phys. Chem. C 2012, 116, 1114-1121
30. Xing, L.; Vatamanu, J.; Borodin, O.; Bedrov, D. On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores J. Phys. Chem. Lett. 2013, 4, 132-140
31. Yang, L.; Fishbine, B. H.; Migliori, A.; Pratt, L. R. Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests J. Am. Chem. Soc. 2009, 131, 12373-12376
32. Merlet, C.; Salanne, M.; Rotenberg, B.; Madden, P. A. Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations J. Phys. Chem. C 2011, 115, 16613-16618
33. Merlet, C.; Rotenberg, B.; Madden, P. A.; Taberna, P.-L.; Simon, P.; Gogotsi, Y.; Salanne, M. On the Molecular Origin of Supercapacitance in Nanoporous Carbon Electrodes Nat. Mater. 2012, 11, 306-310
34. Willard, A. P.; Reed, S. K.; Madden, P. A.; Chandler, D. Water at an Electrochemical Interface-a Simulation Study Faraday Discuss. 2009, 141, 423-441
35. Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Salasco, L.; Roetti, C. On the Electrostatic Potential in Crystalline Systems Where the Charge-Density Is Expanded in Gaussian Functions Mol. Phys. 1992, 77, 629-665
36. Leung, K.; Marsman, M. Energies of Ions in Water and Nanopores within Density Functional Theory J. Chem. Phys. 2007, 127, 154722
37. Lozovoi, A. Y.; Alavi, A.; Kohanoff, J.; Lynden-Bell, R. M. Ab Initio Simulation of Charged Slabs at Constant Chemical Potential J. Chem. Phys. 2001, 115, 1661-1669
38. Hummer, G.; Pratt, L. R.; Garcia, A. E. Free Energy of Ion Hydration J. Phys. Chem. 1996, 100, 1206-1215
39. Leung, K. Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries J. Phys. Chem. C 2013, 117, 1539-1547
40. Qian, D.; Hinuma, Y.; Chen, H.; Du, L.-S.; Carroll, K. J.; Ceder, G.; Grey, C. P.; Meng, Y. S. Electronic Spin Transition in Nanosize Stochimetric Lithium Cobalt Oxide J. Am. Chem. Soc. 2012, 134, 6096-6099
41. Chen, M. K. Y.; Wolverton, C.; Greeley, J. P. First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon J. Am. Chem. Soc. 2012, 134, 14362-14374
42. 4 Spinel from First-Principles Calculations Phys. Rev. B 2013, 87, 075322
43. Leung, K.; Budzien, J. L. 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
44. Ohzuku, T.; Iwakoshi, Y.; Sawai, K. Formation of Lithium-Graphite Intercalation Compounds in Nonaqueous Electrolytes and Their Application as a Negative Electrode for a Lithium Ion (Shuttlecock) Cell J. Electrochem. Soc. 1993, 140, 2490-2498
45. Leung, K.; Rempe, S. B.; von Lilienfeld, O. A. Ab Initio Molecular Dynamics Calculations of Ion Hydration Free Energies J. Chem. Phys. 2009, 130, 204507
46. Tazi, S.; Rotenberg, B.; Salanne, M.; Sprik, M.; Sulpizi, M. Absolute Acidity of Clay Edge Sites from Ab-Initio Simulations Geochim. Cosmochim. Acta 2012, 94, 1-11
47. Sulpizi, M.; Gaigeot, M.-P.; Sprik, M. The S-Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties J. Chem. Theory Comput. 2012, 8, 1037-1047
48. Motta, A.; Gaigeot, M.-P.; Costa, D. Ab initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers J. Phys. Chem. C 2012, 116, 12514-12524
49. von Lilienfeld, O. A. First Principles View on Chemical Compound Space: Gaining Rigorous Atomistic Control of Molecular Properties Int. J. Quantum Chem. 2013, 113, 1676-1689
50. See, e.g. Shi, S.; Lu, Peng; Liu, Z.; Qi, Y.; Hector, L. G.; Li, H.; Harris, S. J. Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase J. Am. Soc. Chem. 2012, 134, 15476-15487 and references therein
51. 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
52. For a recent review of modeling of solid state cathode materials, see: Meng, Y. S.; Arroyo-de Dompablo, M. E. First Principles Computatoinal Materials Design for Energy Storage Materials in Lithium Ion Batteries Energy Environ. Sci. 2009, 2, 589-609
53. 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 Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies J. Am. Chem. Soc. 2011, 133, 14741-14754
54. 4(100) Surfaces J. Phys. Chem. C 2012, 116, 9852-9861
55. Abe, T.; Fukuda, H.; Iriyama, Y.; Ogumi, Z. Solvated Li-Ion Transfer at Interface between Graphite and Electrolyte J. Electrochem. Soc. 2004, 151, A1120-A1123
56. + Solvation Shealth Structure with Interphasial Chemistry on Graphite J. Phys. Chem. C 2012, 116, 26111-26117
57. Fatteberg, J. L.; Gygi, F. Density Functional Theory for Efficient Ab Initio Molecular Dynamics Simulations in Solution J. Comput. Chem. 2002, 23, 662-666
58. Andreussi, O.; Dabo, I.; Marzari, N. Revised Self-Consistent Continuum Solvation in Electronic-Structure Calculations J. Chem. Phys. 2012, 136, 064102
59. Zhang, L. Q.; Liu, X. H.; Liu, Y.; Huang, S.; Zhu, T.; Gui, L.; Mao, S. X.; Ye, Z. Z.; Wang, C. M.; Sullivan, J. P.; Huang, J. Y. Controlling the Lithiation-Induced Strain and Charging Rate in Nanowire Electrodes by Coating ACS Nano 2011, 5, 4800-4809
60. Hummer, G.; Pratt, L. R.; Garcia, A. E. Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies J. Chem. Phys. 1997, 107, 9275-9277
61. In DFT/PBE simulations of water, it is well known that elevated temperature is needed to reproduce experimental pair correlation at T = 300 K. See, e.g.: Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G. Towards an Assessment of the Accuracy of Density Functional Theory for First Principles Simulations of Water. II J. Chem. Phys. 2004, 121, 5400-5409
62. Kresse, G.; Furthmüller, J. Efficienct Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
63. Kresse, G.; Joubert, J. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
64. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
65. 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
66. Martin, M. G.; Thompson, A. P. Industrial Property Prediction using Towhee and LAMMPS Fluid Phase Equilib. 2004, 217, 105-110
67. Tenney, C. M.; Cygan, R. T. Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes. J. Phys. Chem. C, submitted.
68. Johansson, P.; Jacobsson, P. Lithium Salt Dissociation in Non-aqueous Electrolytes Modeled by Ab Initio Calculations Solid State Ionics 2006, 177, 2691-2697
69. - and Neutral Lithium-Oxygen Compounds in Acetonitrile Using Mixed Cluster/Continuum Models Theor. Chem. Acc. 2012, 131, 1250-1257
70. 6 J. Phys. Chem. B 2009, 113, 1763-1776
71. Wilson, M. A.; Pohorille, A.; Pratt, L. R. Surface Potential of the Water Liquid-Vapor Interface J. Chem. Phys. 1987, 88, 3281-3285
72. Jungwirth, P.; Winter, B. Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins Annu. Rev. Phys. Chem. 2008, 59, 1457-1463
73. Zhu, L.; Hommet, F.; Salace, G.; Claude-Montigny, B.; Melrot, A. STM Observation of the Electro-adsorption of Lithium Ions onto Graphite and of the Ensuing Solid Electrolyte Interphase Formation Surf. Sci. 2002, 512, 84-96
74. See, e.g.: Trasatti, S. Surface Science and Electrochemistry: Concepts and Problems Surf. Sci. 1995, 335, 1-9
75. Leung, K. Two-electron Reduction of Ethylene Carbonate: a Quantum Chemistry Re-examination of Mechanisms Chem. Phys. Lett. 2013, 568-569, 1-8
76. The "quantum mechanical push back" effect, operative at water-metal interfaces, is however likely less significant on graphite basal planes. See: Bagus, P. S.; Staemmler, V.; Wöll, C. Exchangelike Effects for Closed-Shell Adsorbates: Interface Dipole and Work Function Phys. Rev. Lett. 2002, 89, 096104
77. + Transport in Carbonate and Ionic Liquid Electrolytes Phys. Chem. Chem. Phys. 2008, 11, 9884-9897
78. Persson, K.; Hinuma, Y.; Meng, Y. S.; van der Ven, A.; Ceder, G. Thermodynamic and Kinetic Properties of the Li-Graphite System from First Principles Calculations Phys. Rev. B 2010, 82, 125416
79. Holzwarth, N. A. W.; Louie, S. G.; Rabii, S. Lithium-Intercalated Graphite: Self-Consistent Electronic Structure for Stages One, Two, and Three Phys. Rev. B 1983, 28, 1013-1025
80. Grimme, S. Semi-empirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799