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

Journal of Physical Chemistry C

Volumn 117, Issue 35, 2013, Pages 17960-17968

  Ogata, Shuji ^a   Ohba, Nobuko ^b   Kouno, Takahisa ^c  

^a NAGOYA INSTITUTE OF TECHNOLOGY   (Japan)

^b Rd Management Section   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ENHANCED STABILITY; ETHYLENE CARBONATE; FIRST-PRINCIPLES MOLECULAR DYNAMICS; LI-ION BATTERIES; LIQUID ELECTROLYTES; MICROSCOPIC MECHANISMS; SIMULATION SYSTEMS; SOLID ELECTROLYTE INTERFACES;

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

LITHIUM;

EID: 84883738399     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405912f     Document Type: Article

References (37)

1. Armand, M.; Tarascon, J.-M. Building Better Batteries Nature 2008, 451, 652-657
2. Winter, M.; Brodd, R. J. What Are Batteries, Fuel Cells, and Supercapacitors? Chem. Rev. 2004, 104, 4245-4269
3. Thackeray, M. M.; Wolverton, C.; Isaacs, E. D. Electrical Energy Storage for Transportation-Approaching the Limits of, and Going Beyond, Lithium-Ion Batteries Energy Environ. Sci. 2012, 5, 7854-7863
4. Xu, K. Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Chem. Rev. 2004, 104, 4303-4417
5. Winter, M. Z. The Solid Electrolyte Interphase-The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries Phys. Chem. 2009, 223, 1395-1406
6. Xu, K.; von Cresce, A. Interfacing Electrolytes with Electrodes in Li Ion Batteries J. Mater. Chem. 2011, 21, 9849-9864
7. Aurbach, D. Review of Selected Electrode-Solution Interactions Which Determine the Performance of Li and Li Ion Batteries J. Power Sources 2000, 89, 206-218
8. Zhang, S. S. A Review on Electrolyte Additives for Lithium-Ion Batteries J. Power Sources 2006, 162, 1379-1394
9. Andersson, A. M.; Henningson, A.; Siegbahn, H.; Jansson, U.; Edstrom, K. Electrochemically Lithiated Graphite Characterised by Photoelectron Spectroscopy J. Power Sources 2003, 119-121, 522-527
10. Peled, E.; Bar Tow, D.; Merson, A.; Gladkich, A.; Burstein, L.; Golodnitsky, D. Composition, Depth Profiles and Lateral Distribution of Materials in the SEI Built on HOPG-TOF SIMS and XPS Studies J. Power Sources 2001, 97-98, 52-57
11. Peled, E.; Golodnitsky, D.; Menachem, C.; Bar-Tow, D. An Advanced Tool for the Selection of Electrolyte Components for Rechargeable Lithium Batteries J. Electrochem. Soc. 1998, 145, 3482-3486
12. Dedryvere, R.; Leroy, S.; Martinez, H.; Blanchard, F.; Lemordant, D.; Gonbeau, D. XPS Valence Characterization of Lithium Salts as a Tool to Study Electrode/Electrolyte Interfaces of Li-Ion Batteries J. Phys. Chem. B 2006, 110, 12986-12992
13. Tang, M.; Miyazaki, K.; Abe, T.; Newman, J. Effect of Graphite Orientation and Lithium Salt on Electronic Passivation of Highly Oriented Pyrolytic Graphite J. Electrochem. Soc. 2012, 159, A634-A641
14. Niehoff, P.; Passerini, S.; Winter, M. Interface Investigations of a Commercial Lithium Ion Battery Graphite Anode Material by Sputter Depth Profile X-Ray Photoelectron Spectroscopy Langmuir 2013, 29, 5806-5816
15. 6 J. Phys. Chem. B 2009, 113, 1763-1776
16. Borodin, O.; Zhuang, G. V.; Ross, P. N.; Xu, K. Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate J. Phys. Chem. C 2013, 117, 7433-7444
17. Borodin, O.; Smith, G. D.; Fan, P. Molecular Dynamics Simulations of Lithium Alkyl Carbonates J. Phys. Chem. B 2006, 110, 22773-22779
18. Jorn, R.; Kumar, R.; Abraham, D. P; Gregory, A. V. Atomistic Modeling of the Electrode-Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring J. Phys. Chem. C 2013, 117, 3747-3761
19. Kohn, W.; Sham, L. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
20. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Iterative Minimization Techniques for Ab Initio Total-Energy Calculations: Molecular Dynamics and Conjugate Gradients Rev. Mod. Phys. 1992, 64, 1045-1097
21. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1994.
22. Ganesh, P.; Kent, P. R. C.; Jiang, D. Soli-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
23. Chelikowsky, J. R.; Troullier, N.; Wu, K.; Saad, Y. Higher-Order Finite-Difference Pseudopotential Method: An Application to Diatomic Molecules Phys. Rev. B 1994, 50, 11355-11364
24. Beck, T. L. Real-Space Mesh Techniques in Density-Functional Theory Rev. Mod. Phys. 2000, 72, 1041-1080
25. Shimojo, F.; Campbell, T. J.; Kalia, R. K.; Nakano, A.; Ogata, S.; Vashishta, P.; Tsuruta, K. A Scalable Molecular-Dynamics Algorithm Suite for Materials Simulations: Design-Space Diagram on 1024 Cray T3E Processors Future Gener. Comput. Syst. 2000, 17, 279-291
26. Iwata, J.-I.; Takahashi, D.; Oshiyama, A.; Boku, T.; Shiraishi, K.; Okada, S.; Yabana, K. A Massively-Parallel Electronic-Structure Calculations Based on Real-Space Density Functional Theory J. Comput. Phys. 2010, 229, 2339-2363
27. Ohba, N.; Ogata, S.; Kouno, T.; Tamura, T.; Kobayashi, R. Linear Scaling Algorithm of Real-Space Density Functional Theory of Electrons with Correlated Overlapping Domains Comput. Phys. Commun. 2012, 183, 1664
28. Ohba, N.; Ogata, S.; Kouno, T.; Asahi, R. A Hybrid Quantum-Classical Simulation study on the Li Diffusion in Li-Graphite Intercalation Compounds TSUBAME ESJ 2012, 8, 9-16
29. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
31. Ganesh, P.; Jiang, D.; 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
32. Bernstein, N.; Kermode, J. R.; Csányi, G. Hybrid Atomistic Simulation Methods for Materials Systems Rep. Prog. Phys. 2009, 72, 026501
33. Ogata, S.; Shimojo, F.; Kalia, R. K.; Nakano, A.; Vashishta, P. Hybrid Quantum Mechanical/Molecular Dynamics Simulation on Parallel Computers: Density Functional Theory on Real-Space Multigrids Comput. Phys. Commun. 2002, 149, 30-38
34. 2O on Nanostructured Si Phys. Rev. B 2005, 72, 045348
35. Ogata, S.; Abe, Y.; Ohba, N.; Kobayashi, R. Stress-Induced Nano-Oxidation of Silicon by Diamond-Tip in Moisture Environment: A Hybrid Quantum-Classical Simulation Study J. Appl. Phys. 2010, 108, 064313
36. Ohba, N.; Ogata, S.; Tamura, T.; Yamakawa, S.; Asahi, R. A Hybrid Quantum-Classical Simulation Study on Stress-Dependence of Li Diffusivity in Graphite Comput. Model. Eng. Sci. 2011, 75, 247-264
37. Ohba, N.; Ogata, S.; Tamura, T.; Kobayashi, R.; Yamakawa, S.; Asahi, R. Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study J. Phys. Soc. Jpn. 2012, 81, 023601