Theoretically designed li3PO4 (100)/LiFePO4 (010) coherent electrolyte/cathode interface for all solid-state li ion secondary batteries

Journal of Physical Chemistry C

Volumn 119, Issue 1, 2015, Pages 14-22

  Sumita, Masato ^a   Tanaka, Yoshinori ^a   Ikeda, Minoru ^a   Ohno, Takahisa ^a,b  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTRIC BATTERIES; ELECTROLYTES; INTERFACE STATES; IONS; LITHIUM; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; SECONDARY BATTERIES; SOLID ELECTROLYTES;

ALL-SOLID STATE; COHERENT INTERFACE; DENSITY FUNCTIONALS; DYNAMIC BEHAVIORS; IMPURITY PHASE; LI-ION SECONDARY BATTERIES; LIFEPO; PHONON SPECTRUM;

LITHIUM BATTERIES;

EID: 84920691660     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5060342     Document Type: Article

References (45)

1. Tarascon, J.-M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries Nature 2001, 414, 359-367
2. Ellis, B. L.; Lee, K. T.; Nazar, L. F. Positive Electrode Materilas for Li-Ion and Li-Batteries Chem. Mater. 2010, 22, 691-714
3. Tarascon, J-.M.; Recham, N.; Armand, M.; Chotard, J.-N.; Barpanda, P.; Walker, W.; Dupont, L. Hunting for Better Li-Based Electrode Materials via Low Temperature Inorganic Synthesis Chem. Mater. 2010, 22, 724-739
4. Fergus, J. W. Recent Developments in Cathode Materials for Lithium Ion Batteries J. Power Sources 2010, 195, 939-954
5. Goodenough, J. B.; Kim, Y. Challenges for Rechargeable Batteries J. Power Sources 2011, 196, 6688-6694
6. Meng, Y. S.; Arroyo-de Dompablo, E. First Principles Computational Materials Design for Energy Storage Materials in Lithium Ion Batteries Energy Environ. Sci. 2009, 2, 589-609
7. Meng, Y. S.; Arroyo-de Dompablo, E. Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries Acc. Chem. Res. 2013, 46, 1171-1180
8. Takada, K. Progress and Prospective of Solid-State Lithium Batteries Acta Mater. 2013, 61, 759-770
9. Kamaya, N.; Homma, K.; Yamakawa, Y.; Hirayama, M.; Kanno, R.; Yonemura, M.; Kamiyama, T.; Kato, Y.; Hama, S.; Kawamoto, K. A Lithium Superionic Conductor Nat. Mater. 2011, 10, 682-686
10. Inaguma, Y.; Liquan, C.; Itoh, M.; Nakamura, T.; Uchida, T.; Ikuta, H.; Wakihara, M. High Ionic Conductivity in Lithium Lanthanum Titanate Solid State Commun. 1993, 86, 689-693
11. 3-Based Solid Electrolytes by Spark-Plasma-Sintering J. Power Sources 1999, 81-82, 853-858
12. Ohota, N.; Takada, K.; Zhang, L.; Ma, R.; Osada, M.; Sasaki, T. Enhancement of the High-Rate Capability of Solid-State Lithium Batteries by Nanoscale Interfacial Modification Adv. Mater. 2006, 18, 2226-2229
13. 2 Electrode J. Power Sources 2010, 195, 599-603
14. 4 and Carbon J. Alloys Compd. 2013, 566, 206-211
15. 4/C Cathode Material Modified with Highly Conductive TiN J. Alloys Compd. 2013, 563, 33-38
16. 4 from First Principles Phys. Rev. B 2013, 88, 104103 (11p)
17. Padhi, A. K.; Nanjundaswamy, K. S.; Goodenough, J. B. Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries J. Electrochem. Soc. 1997, 144, 1188-1192
18. Chung, S.-Y.; Bloking, J. T.; Chiang, Y.-M. Electronically Conductive Phospho-Olivines as Lithium Storage Electrodes Nat. Mater. 2002, 1, 123-128
19. Tamaru, M.; Chung, S. C.; Shimizu, D.; Nishimura, S.; Yamada, A. Pyrophosphate Chemistry toward Safe Rechargeable Batteries Chem. Mater. 2013, 25, 2538-2543
20. 4 Solid State Commun. 2008, 147, 505-509
21. 4 as Cathode Material for Power Lithium Ion Battery Ionics 2012, 18, 529-539
22. 4: A First-Principles Characterization J. Phys. Chem. C 2012, 116, 17650-17656
23. 4 from First Principles Investigations and Monte Carlo Simulations J. Phys.: Condens. Matter 2004, 16, 2265-2272
24. 4 Acta Crystallogr. 1960, 13, 863-867
25. Yu, X.; Bates, J. B.; Jellison, G. E.; Hart, F. X. A Stable Thin-Film Lithium Electrolyte: Lithium Phosphorus Oxynitride J. Electrochem. Soc. 1997, 144, 524-525
26. Crystallography Open Database (COD) (http://www.crystallography.net/).
27. Li, C.-L.; Zhang, B.; Fu, Z.-W. Physical and Electrochemical Characterization of Thin Films of Iron Phosphate and Nitrided Iron Phosphate for All-Solid-State Batteries J. Electrochem. Soc. 2006, 153, E160-E165
28. 4 Phys. Rev. B 2004, 69, 104303 (5p)
29. 4 Nat. Mater. 2008, 7, 707-711
30. 4 for Li Ion Batteries Appl. Phys. Express 2012, 5, 045801 (3p)
31. 4: Surface energy, structure, Wulff shape, and surface redox potential Phys. Rev. B 2007, 76, 165435 (11p)
32. The CP2K developers group, http://www.cp2k.org/.
33. Perdew, J. P.; Burke, K.; Ernzerhor, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
34. Lippert, G.; Hutter, J.; Parrinello, M. A Hybrid Gaussian and Plane Wave Density Functional Scheme Mol. Phys. 1997, 92, 477-487
35. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
36. 4 Solid State Commun. 2004, 132, 181-186
37. 4 and Their Association with Lithium Ions and Vacancies Phys. Rev. B 2006, 73, 104301 (6p)
38. 4: An ab Initio Molecular Dynamics Study J. Phys. Chem. A 2011, 115, 13045-13049
39. 4 Chem. Mater. 2003, 15, 4082-4090
40. 4 Induced by Correlation Effects Phys. Rev. B 2004, 69, 201101(4p)
41. Zhou, F.; Cococcioni, M.; Marianetti, C. A.; Morgan, D.; Ceder, G. First-Principles Prediction of Redox Potentials in Transition-Metal Compounds with LDA+U Phys. Rev. B 2004, 70, 235121(8p)
42. Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
43. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
44. Tasker, P. W. The Stability of Ionic Crystal Surfaces J. Phys. C: Solid State Phys. 1979, 12, 4977-4984
45. 4 Electrolytes from First Principles Phys. Rev. B 2007, 76, 174302(14p)