Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations

ACS Applied Materials and Interfaces

Volumn 7, Issue 42, 2015, Pages 23685-23693

  Zhu, Yizhou ^a   He, Xingfeng ^a   Mo, Yifei ^a  

^a UNIVERSITY OF MARYLAND   (United States)

Author keywords

electrochemical stability; first principles calculations; lithium ionic conductor; passivation; solid electrolyte; solid electrolyte interphases

Indexed keywords

CALCULATIONS; DECOMPOSITION; ELECTRIC BATTERIES; ELECTRODES; ELECTROLYTES; INTERFACE STATES; INTERFACES (MATERIALS); IONIC CONDUCTION IN SOLIDS; LITHIUM; LITHIUM-ION BATTERIES; PASSIVATION; POTENTIOMETRIC SENSORS; STABILITY; THERMOANALYSIS;

DECOMPOSITION PRODUCTS; DECOMPOSITION REACTION; ELECTROCHEMICAL STABILITIES; ELECTROCHEMICAL WINDOW; FIRST-PRINCIPLES CALCULATION; LITHIUM IONIC CONDUCTORS; SOLID ELECTROLYTE INTERPHASE; THERMO DYNAMIC ANALYSIS;

SOLID ELECTROLYTES;

EID: 84945893757     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b07517     Document Type: Article

References (51)

1. Kamaya, N.; Homma, K.; Yamakawa, Y.; Hirayama, M.; Kanno, R.; Yonemura, M.; Kamiyama, T.; Kato, Y.; Hama, S.; Kawamoto, K.; Mitsui, A. A Lithium Superionic Conductor Nat. Mater. 2011, 10, 682-686 10.1038/nmat3066
2. Takada, K. Progress and Prospective of Solid-State Lithium Batteries Acta Mater. 2013, 61, 759-770 10.1016/j.actamat.2012.10.034
3. Seino, Y.; Ota, T.; Takada, K.; Hayashi, A.; Tatsumisago, M. A Sulphide Lithium Super Ion Conductor Is Superior to Liquid Ion Conductors for Use in Rechargeable Batteries Energy Environ. Sci. 2014, 7, 627-631 10.1039/C3EE41655K
4. Yamane, H.; Shibata, M.; Shimane, Y.; Junke, T.; Seino, Y.; Adams, S.; Minami, K.; Hayashi, A.; Tatsumisago, M. Crystal Structure of a Superionic Conductor, Li7P3S11 Solid State Ionics 2007, 178, 1163-1167 10.1016/j.ssi.2007.05.020
5. Thangadurai, V.; Pinzaru, D.; Narayanan, S.; Baral, A. K. Fast Solid-State Li Ion Conducting Garnet-Type Structure Metal Oxides for Energy Storage J. Phys. Chem. Lett. 2015, 6, 292-299 10.1021/jz501828v
6. Li, J.; Baggetto, L.; Martha, S. K.; Veith, G. M.; Nanda, J.; Liang, C.; Dudney, N. J. An Artificial Solid Electrolyte Interphase Enables the Use of a LiNi0.5Mn1.5O4 5 V Cathode with Conventional Electrolytes Adv. Energy Mater. 2013, 3, 1275-1278 10.1002/aenm201300378
7. Li, J.; Ma, C.; Chi, M.; Liang, C.; Dudney, N. J. Solid Electrolyte: The Key for High-Voltage Lithium Batteries Adv. Energy Mater. 2015, 5, 1401408 10.1002/aenm.201401408
8. Liu, Z.; Fu, W.; Payzant, E. A.; Yu, X.; Wu, Z.; Dudney, N. J.; Kiggans, J.; Hong, K.; Rondinone, A. J.; Liang, C. Anomalous High Ionic Conductivity of Nanoporous Beta-Li3PS4 J. Am. Chem. Soc. 2013, 135, 975-978 10.1021/ja3110895
9. Thangadurai, V.; Weppner, W. Li6ALa2Ta2O12 (a = Sr, Ba): Novel Garnet-Like Oxides for Fast Lithium Ion Conduction Adv. Funct. Mater. 2005, 15, 107-112 10.1002/adfm.200400044
10. 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, 524-532 10.1149/1.1837443
11. Mo, Y.; Ong, S. P.; Ceder, G. First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material Chem. Mater. 2012, 24, 15-17 10.1021/cm203303y
12. Han, F.; Gao, T.; Zhu, Y.; Gaskell, K. J.; Wang, C. A Battery Made from a Single Material Adv. Mater. 2015, 27, 3473-3483 10.1002/adma.201500180
13. Schwöbel, A.; Hausbrand, R.; Jaegermann, W. Interface Reactions between LiPON and Lithium Studied by in-Situ X-Ray Photoemission Solid State Ionics 2015, 273, 51-54 10.1016/j.ssi.2014.10.017
14. Wenzel, S.; Leichtweiss, T.; Krüger, D.; Sann, J.; Janek, J. Interphase Formation on Lithium Solid Electrolytes-an in Situ Approach to Study Interfacial Reactions by Photoelectron Spectroscopy Solid State Ionics 2015, 278, 98-105 10.1016/j.ssi.2015.06.001
15. Hartmann, P.; Leichtweiss, T.; Busche, M. R.; Schneider, M.; Reich, M.; Sann, J.; Adelhelm, P.; Janek, J. Degradation of NASICON-Type Materials in Contact with Lithium Metal: Formation of Mixed Conducting Interphases (MCI) on Solid Electrolytes J. Phys. Chem. C 2013, 117, 21064-21074 10.1021/jp4051275
16. Sakuda, A.; Hayashi, A.; Tatsumisago, M. Interfacial Observation between LiCoO2 Electrode and Li2S-P2S5 Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy Chem. Mater. 2010, 22, 949-956 10.1021/cm901819c
17. Jain, A.; Hautier, G.; Moore, C. J.; Ping Ong, S.; Fischer, C. C.; Mueller, T.; Persson, K. A.; Ceder, G. A High-Throughput Infrastructure for Density Functional Theory Calculations Comput. Mater. Sci. 2011, 50, 2295-2310 10.1016/j.commatsci.2011.02.023
18. Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides within the GGA+U Framework Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 195107 10.1103/PhysRevB.73.195107
19. Jain, A.; Hautier, G.; Ong, S. P.; Moore, C. J.; Fischer, C. C.; Persson, K. A.; Ceder, G. Formation Enthalpies by Mixing GGA and GGA+U Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 045115 10.1103/PhysRevB.84.045115
20. Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G.; Persson, K. A. Commentary: The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation APL Mater. 2013, 1, 011002 10.1063/1.4812323
21. Ong, S. P.; Wang, L.; Kang, B.; Ceder, G. Li-Fe-P-O2 Phase Diagram from First Principles Calculations Chem. Mater. 2008, 20, 1798-1807 10.1021/cm702327g
22. Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V. L.; Persson, K. A.; Ceder, G. Python Materials Genomics (Pymatgen): A Robust, Open-Source Python Library for Materials Analysis Comput. Mater. Sci. 2013, 68, 314-319 10.1016/j.commatsci.2012.10.028
23. 12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) Family of Superionic Conductors Energy Environ. Sci. 2013, 6, 148-156 10.1039/C2EE23355J
24. Chen, C. H.; Amine, K. Ionic Conductivity, Lithium Insertion and Extraction of Lanthanum Lithium Titanate Solid State Ionics 2001, 144, 51-57 10.1016/S0167-2738(01)00884-0
25. Stramare, S.; Thangadurai, V.; Weppner, W. Lithium Lanthanum Titanates: A Review Chem. Mater. 2003, 15, 3974-3990 10.1021/cm0300516
26. Feng, J. K.; Lu, L.; Lai, M. O. Lithium Storage Capability of Lithium Ion Conductor Li1.5Al0.5Ge1.5(PO4)3 J. Alloys Compd. 2010, 501, 255-258 10.1016/j.jallcom.2010.04.084
27. Alpen, U. v.; Bell, M. F.; Wichelhaus, W.; Cheung, K. Y.; Dudley, G. J. Ionic Conductivity of Li14Zn(GeO4)4 (LISICON) Electrochim. Acta 1978, 23, 1395-1397 10.1016/0013-4686(78)80023-1
28. Knauth, P. Inorganic Solid Li Ion Conductors: An Overview Solid State Ionics 2009, 180, 911-916 10.1016/j.ssi.2009.03.022
29. West, W. C.; Whitacre, J. F.; Lim, J. R. Chemical Stability Enhancement of Lithium Conducting Solid Electrolyte Plates Using Sputtered LiPON Thin Films J. Power Sources 2004, 126, 134-138 10.1016/j.jpowsour.2003.08.030
30. Rangasamy, E.; Liu, Z.; Gobet, M.; Pilar, K.; Sahu, G.; Zhou, W.; Wu, H.; Greenbaum, S.; Liang, C. An Iodide-Based Li7P2S8I Superionic Conductor J. Am. Chem. Soc. 2015, 137, 1384-1387 10.1021/ja508723m
31. Lepley, N. D.; Holzwarth, N. A. W.; Du, Y. A. Structures, Li+ Mobilities, and Interfacial Properties of Solid Electrolytes Li3PS4 and Li3PO4 from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 104103 10.1103/PhysRevB.88.104103
32. Leung, K.; Leenheer, A. How Voltage Drops Are Manifested by Lithium Ion Configurations at Interfaces and in Thin Films on Battery Electrodes J. Phys. Chem. C 2015, 119, 10234-10246 10.1021/acs.jpcc.5b01643
33. Haruyama, J.; Sodeyama, K.; Han, L.; Takada, K.; Tateyama, Y. Space-Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery Chem. Mater. 2014, 26, 4248-4255 10.1021/cm5016959
34. Weppner, W., Fundamental Aspects of Electrochemical, Chemical and Electrostatic Potentials in Lithium Batteries. In Materials for Lithium-Ion Batteries; Julien, C.; Stoynov, Z., Eds.; Springer Netherlands: Dordrecht, The Netherlands, 2000; Chapter 20, pp 401-412.
35. Kotobuki, M.; Munakata, H.; Kanamura, K.; Sato, Y.; Yoshida, T. Compatibility of Li7La3Zr2O12 Solid Electrolyte to All-Solid-State Battery Using Li Metal Anode J. Electrochem. Soc. 2010, 157, A1076-A1079 10.1149/1.3474232
36. Wolfenstine, J.; Allen, J. L.; Read, J.; Sakamoto, J. Chemical Stability of Cubic Li7La3Zr2O12 with Molten Lithium at Elevated Temperature J. Mater. Sci. 2013, 48, 5846-5851 10.1007/s10853-013-7380-z
37. McCloskey, B. D.; Scheffler, R.; Speidel, A.; Girishkumar, G.; Luntz, A. C. On the Mechanism of Nonaqueous Li-O2 Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li-Air Batteries J. Phys. Chem. C 2012, 116, 23897-23905 10.1021/jp306680f
38. Ohta, 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 10.1002/adma.200502604
39. Kitaura, H.; Hayashi, A.; Tadanaga, K.; Tatsumisago, M. Improvement of Electrochemical Performance of All-Solid-State Lithium Secondary Batteries by Surface Modification of LiMn2O4 Positive Electrode Solid State Ionics 2011, 192, 304-307 10.1016/j.ssi.2010.08.019
40. Takada, K.; Ohta, N.; Zhang, L.; Fukuda, K.; Sakaguchi, I.; Ma, R.; Osada, M.; Sasaki, T. Interfacial Modification for High-Power Solid-State Lithium Batteries Solid State Ionics 2008, 179, 1333-1337 10.1016/j.ssi.2008.02.017
41. Ohta, N.; Takada, K.; Sakaguchi, I.; Zhang, L.; Ma, R.; Fukuda, K.; Osada, M.; Sasaki, T. LiNbO3-Coated LiCoO2 as Cathode Material for All Solid-State Lithium Secondary Batteries Electrochem. Commun. 2007, 9, 1486-1490 10.1016/j.elecom.2007.02.008
42. Kato, T.; Hamanaka, T.; Yamamoto, K.; Hirayama, T.; Sagane, F.; Motoyama, M.; Iriyama, Y. In-Situ Li7La3Zr2O12/LiCoO2 Interface Modification for Advanced All-Solid-State Battery J. Power Sources 2014, 260, 292-298 10.1016/j.jpowsour.2014.02.102
43. Sakuda, A.; Kitaura, H.; Hayashi, A.; Tadanaga, K.; Tatsumisago, M. Improvement of High-Rate Performance of All-Solid-State Lithium Secondary Batteries Using LiCoO2 Coated with Li2O-SiO2 Glasses Electrochem. Solid-State Lett. 2008, 11, A1-A3 10.1149/1.2795837
44. Jin, Y.; Li, N.; Chen, C. H.; Wei, S. Q. Electrochemical Characterizations of Commercial LiCoO2 Powders with Surface Modified by Li3PO4 Nanoparticles Electrochem. Solid-State Lett. 2006, 9, A273-A276 10.1149/1.2188081
45. Kim, K. H.; Iriyama, Y.; Yamamoto, K.; Kumazaki, S.; Asaka, T.; Tanabe, K.; Fisher, C. A. J.; Hirayama, T.; Murugan, R.; Ogumi, Z. Characterization of the Interface between LiCoO2 and Li7La3Zr2O12 in an All-Solid-State Rechargeable Lithium Battery J. Power Sources 2011, 196, 764-767 10.1016/j.jpowsour.2010.07.073
46. Visco, S.; Nimon, V.; Petrov, A.; Pridatko, K.; Goncharenko, N.; Nimon, E.; De Jonghe, L.; Volfkovich, Y.; Bograchev, D. Aqueous and Nonaqueous Lithium-Air Batteries Enabled by Water-Stable Lithium Metal Electrodes J. Solid State Electrochem. 2014, 18, 1443-1456 10.1007/s10008-014-2427-x
47. Goodenough, J. B.; Kim, Y. Challenges for Rechargeable Li Batteries Chem. Mater. 2010, 22, 587-603 10.1021/cm901452z
48. Rangasamy, E.; Li, J.; Sahu, G.; Dudney, N.; Liang, C. Pushing the Theoretical Limit of Li-CFx Batteries: A Tale of Bifunctional Electrolyte J. Am. Chem. Soc. 2014, 136, 6874-6877 10.1021/ja5026358
49. Deiseroth, H.-J.; Kong, S.-T.; Eckert, H.; Vannahme, J.; Reiner, C.; Zaiß, T.; Schlosser, M. Li6PS5X: A Class of Crystalline Li-Rich Solids with an Unusually High Li+ Mobility Angew. Chem., Int. Ed. 2008, 47, 755-758 10.1002/anie.200703900
50. Alpen, U. v.; Rabenau, A.; Talat, G. H. Ionic Conductivity in Li3N Single Crystals Appl. Phys. Lett. 1977, 30, 621-623 10.1063/1.89283
51. Nazri, G. Preparation, Structure and Ionic Conductivity of Lithium Phosphide Solid State Ionics 1989, 34, 97-102 10.1016/0167-2738(89)90438-4