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

Zhu, Yizhou; He, Xingfeng; Mo, Yifei

doi:10.1021/acsami.5b07517

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

Journal Article · Tue Oct 06 00:00:00 EDT 2015 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.5b07517· OSTI ID:1240024

Zhu, Yizhou ^[1]; He, Xingfeng ^[1]; Mo, Yifei ^[2]

Univ. of Maryland, College Park, MD (United States). Dept. of Materials Science and Engineering
Univ. of Maryland, College Park, MD (United States). Dept. of Materials Science and Engineering. Energy Research Center

First-principles calculations were performed to investigate the electrochemical stability of lithium solid electrolyte materials in all-solid-state Li-ion batteries. The common solid electrolytes were found to have a limited electrochemical window. Our results suggest that the outstanding stability of the solid electrolyte materials is not thermodynamically intrinsic but is originated from kinetic stabilizations. The sluggish kinetics of the decomposition reactions cause a high overpotential leading to a nominally wide electrochemical window observed in many experiments. The decomposition products, similar to the solid-electrolyte-interphases, mitigate the extreme chemical potential from the electrodes and protect the solid electrolyte from further decompositions. With the aid of the first-principles calculations, we revealed the passivation mechanism of these decomposition interphases and quantified the extensions of the electrochemical window from the interphases. We also found that the artificial coating layers applied at the solid electrolyte and electrode interfaces have a similar effect of passivating the solid electrolyte. Our newly gained understanding provided general principles for developing solid electrolyte materials with enhanced stability and for engineering interfaces in all-solid-state Li-ion batteries.

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Research Organization:: Univ. of Maryland, College Park, MD (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); National Science Foundation (NSF)

Grant/Contract Number:: EE0006860; TG-DMR130142

OSTI ID:: 1240024

Alternate ID(s):: OSTI ID: 1433680

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Vol. 7 Journal Issue: 42; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 1144 works

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References (50)

Crystal structure of a superionic conductor, Li7P3S11 Yamane, H.; Shibata, M.; Shimane, Y. Solid State Ionics, Vol. 178, Issue 15-18 https://doi.org/10.1016/j.ssi.2007.05.020	journal	June 2007
Challenges for Rechargeable Li Batteries Goodenough, John B.; Kim, Youngsik Chemistry of Materials, Vol. 22, Issue 3, p. 587-603 https://doi.org/10.1021/cm901452z	journal	February 2010
A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries Seino, Yoshikatsu; Ota, Tsuyoshi; Takada, Kazunori Energy Environ. Sci., Vol. 7, Issue 2 https://doi.org/10.1039/C3EE41655K	journal	January 2014
Fast Solid-State Li Ion Conducting Garnet-Type Structure Metal Oxides for Energy Storage Thangadurai, Venkataraman; Pinzaru, Dana; Narayanan, Sumaletha The Journal of Physical Chemistry Letters, Vol. 6, Issue 2 https://doi.org/10.1021/jz501828v	journal	January 2015
Interphase formation on lithium solid electrolytes—An in situ approach to study interfacial reactions by photoelectron spectroscopy Wenzel, Sebastian; Leichtweiss, Thomas; Krüger, Dominik Solid State Ionics, Vol. 278 https://doi.org/10.1016/j.ssi.2015.06.001	journal	October 2015
Solid Electrolyte: the Key for High-Voltage Lithium Batteries Li, Juchuan; Ma, Cheng; Chi, Miaofang Advanced Energy Materials, Vol. 5, Issue 4 https://doi.org/10.1002/aenm.201401408	journal	October 2014
Space–Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery Haruyama, Jun; Sodeyama, Keitaro; Han, Liyuan Chemistry of Materials, Vol. 26, Issue 14 https://doi.org/10.1021/cm5016959	journal	July 2014
Improvement of electrochemical performance of all-solid-state lithium secondary batteries by surface modification of LiMn2O4 positive electrode Kitaura, Hirokazu; Hayashi, Akitoshi; Tadanaga, Kiyoharu Solid State Ionics, Vol. 192, Issue 1 https://doi.org/10.1016/j.ssi.2010.08.019	journal	June 2011
Progress and prospective of solid-state lithium batteries Takada, Kazunori Acta Materialia, Vol. 61, Issue 3, p. 759-770 https://doi.org/10.1016/j.actamat.2012.10.034	journal	February 2013
A lithium superionic conductor Kamaya, Noriaki; Homma, Kenji; Yamakawa, Yuichiro Nature Materials, Vol. 10, Issue 9, p. 682-686 https://doi.org/10.1038/nmat3066	journal	July 2011
Inorganic solid Li ion conductors: An overview Knauth, Philippe Solid State Ionics, Vol. 180, Issue 14-16, p. 911-916 https://doi.org/10.1016/j.ssi.2009.03.022	journal	June 2009
First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand Chemistry of Materials, Vol. 24, Issue 1, p. 15-17 https://doi.org/10.1021/cm203303y	journal	December 2011
Enhancement of the High-Rate Capability of Solid-State Lithium Batteries by Nanoscale Interfacial Modification Ohta, N.; Takada, K.; Zhang, L. Advanced Materials, Vol. 18, Issue 17, p. 2226-2229 https://doi.org/10.1002/adma.200502604	journal	September 2006
Preparation, structure and ionic conductivity of lithium phosphide Nazri, G. Solid State Ionics, Vol. 34, Issue 1-2 https://doi.org/10.1016/0167-2738(89)90438-4	journal	April 1989
Electrochemical Characterizations of Commercial LiCoO[sub 2] Powders with Surface Modified by Li[sub 3]PO[sub 4] Nanoparticles Jin, Y.; Li, N.; Chen, C. H. Electrochemical and Solid-State Letters, Vol. 9, Issue 6 https://doi.org/10.1149/1.2188081	journal	January 2006
A Stable Thin-Film Lithium Electrolyte: Lithium Phosphorus Oxynitride Yu, Xiaohua; Bates, J. B.; Jellison, G. E. Journal of The Electrochemical Society, Vol. 144, Issue 2, p. 524-532 https://doi.org/10.1149/1.1837443	journal	January 1997
Interface reactions between LiPON and lithium studied by in-situ X-ray photoemission Schwöbel, André; Hausbrand, René; Jaegermann, Wolfram Solid State Ionics, Vol. 273 https://doi.org/10.1016/j.ssi.2014.10.017	journal	May 2015
How Voltage Drops Are Manifested by Lithium Ion Configurations at Interfaces and in Thin Films on Battery Electrodes Leung, Kevin; Leenheer, Andrew The Journal of Physical Chemistry C, Vol. 119, Issue 19 https://doi.org/10.1021/acs.jpcc.5b01643	journal	May 2015
Interfacial modification for high-power solid-state lithium batteries Takada, Kazunori; Ohta, Narumi; Zhang, Lianqi Solid State Ionics, Vol. 179, Issue 27-32 https://doi.org/10.1016/j.ssi.2008.02.017	journal	September 2008
Chemical stability of cubic Li7La3Zr2O12 with molten lithium at elevated temperature Wolfenstine, J.; Allen, J. L.; Read, J. Journal of Materials Science, Vol. 48, Issue 17 https://doi.org/10.1007/s10853-013-7380-z	journal	April 2013
An Artificial Solid Electrolyte Interphase Enables the Use of a LiNi _0.5 Mn _1.5 O ₄ 5 V Cathode with Conventional Electrolytes Li, Juchuan; Baggetto, Loïc; Martha, Surendra K. Advanced Energy Materials, Vol. 3, Issue 10 https://doi.org/10.1002/aenm201300378	journal	August 2013
Li6ALa2Ta2O12 (A = Sr, Ba): Novel Garnet-Like Oxides for Fast Lithium Ion Conduction Thangadurai, V.; Weppner, W. Advanced Functional Materials, Vol. 15, Issue 1 https://doi.org/10.1002/adfm.200400044	journal	January 2005
Chemical stability enhancement of lithium conducting solid electrolyte plates using sputtered LiPON thin films West, W. C.; Whitacre, J. F.; Lim, J. R. Journal of Power Sources, Vol. 126, Issue 1-2, p. 134-138 https://doi.org/10.1016/j.jpowsour.2003.08.030	journal	February 2004
Ionic conductivity in Li ₃ N single crystals Alpen, U. v.; Rabenau, A.; Talat, G. H. Applied Physics Letters, Vol. 30, Issue 12 https://doi.org/10.1063/1.89283	journal	June 1977
Structures, Li $^{+}$ mobilities, and interfacial properties of solid electrolytes Li $_{3}$ PS $_{4}$ and Li $_{3}$ PO $_{4}$ from first principles Lepley, N. D.; Holzwarth, N. A. W.; Du, Yaojun A. Physical Review B, Vol. 88, Issue 10 https://doi.org/10.1103/PhysRevB.88.104103	journal	September 2013
Aqueous and nonaqueous lithium-air batteries enabled by water-stable lithium metal electrodes Visco, Steven J.; Nimon, Vitaliy Y.; Petrov, Alexei Journal of Solid State Electrochemistry https://doi.org/10.1007/s10008-014-2427-x	journal	March 2014
Ionic conductivity of Li14Zn(GeO44 (Lisicon) Alpen, U. v.; Bell, M. F.; Wichelhaus, W. Electrochimica Acta, Vol. 23, Issue 12 https://doi.org/10.1016/0013-4686(78)80023-1	journal	December 1978
Interfacial Observation between LiCoO ₂ Electrode and Li ₂ S−P ₂ S ₅ Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy ^† Sakuda, Atsushi; Hayashi, Akitoshi; Tatsumisago, Masahiro Chemistry of Materials, Vol. 22, Issue 3 https://doi.org/10.1021/cm901819c	journal	February 2010
In-situ Li7La3Zr2O12/LiCoO2 interface modification for advanced all-solid-state battery Kato, Takehisa; Hamanaka, Tadashi; Yamamoto, Kazuo Journal of Power Sources, Vol. 260 https://doi.org/10.1016/j.jpowsour.2014.02.102	journal	August 2014
A Battery Made from a Single Material Han, Fudong; Gao, Tao; Zhu, Yujie Advanced Materials, Vol. 27, Issue 23 https://doi.org/10.1002/adma.201500180	journal	April 2015
Compatibility of Li[sub 7]La[sub 3]Zr[sub 2]O[sub 12] Solid Electrolyte to All-Solid-State Battery Using Li Metal Anode Kotobuki, Masashi; Munakata, Hirokazu; Kanamura, Kiyoshi Journal of The Electrochemical Society, Vol. 157, Issue 10 https://doi.org/10.1149/1.3474232	journal	January 2010
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Li−Fe−P−O ₂ Phase Diagram from First Principles Calculations Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo Chemistry of Materials, Vol. 20, Issue 5 https://doi.org/10.1021/cm702327g	journal	February 2008
Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
Pushing the Theoretical Limit of Li-CF _x Batteries: A Tale of Bifunctional Electrolyte Rangasamy, Ezhiylmurugan; Li, Juchuan; Sahu, Gayatri Journal of the American Chemical Society, Vol. 136, Issue 19 https://doi.org/10.1021/ja5026358	journal	April 2014
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
An Iodide-Based Li ₇ P ₂ S ₈ I Superionic Conductor Rangasamy, Ezhiylmurugan; Liu, Zengcai; Gobet, Mallory Journal of the American Chemical Society, Vol. 137, Issue 4 https://doi.org/10.1021/ja508723m	journal	January 2015
LiNbO3-coated LiCoO2 as cathode material for all solid-state lithium secondary batteries Ohta, Narumi; Takada, Kazunori; Sakaguchi, Isao Electrochemistry Communications, Vol. 9, Issue 7 https://doi.org/10.1016/j.elecom.2007.02.008	journal	July 2007
Degradation of NASICON-Type Materials in Contact with Lithium Metal: Formation of Mixed Conducting Interphases (MCI) on Solid Electrolytes Hartmann, Pascal; Leichtweiss, Thomas; Busche, Martin R. The Journal of Physical Chemistry C, Vol. 117, Issue 41 https://doi.org/10.1021/jp4051275	journal	October 2013
Lithium storage capability of lithium ion conductor Li1.5Al0.5Ge1.5(PO4)3 Feng, J. K.; Lu, L.; Lai, M. O. Journal of Alloys and Compounds, Vol. 501, Issue 2 https://doi.org/10.1016/j.jallcom.2010.04.084	journal	July 2010
On the Mechanism of Nonaqueous Li–O ₂ Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li–Air Batteries McCloskey, Bryan D.; Scheffler, Rouven; Speidel, Angela The Journal of Physical Chemistry C, Vol. 116, Issue 45 https://doi.org/10.1021/jp306680f	journal	November 2012
Ionic conductivity, lithium insertion and extraction of lanthanum lithium titanate Chen, C. Solid State Ionics, Vol. 144, Issue 1-2 https://doi.org/10.1016/S0167-2738(01)00884-0	journal	September 2001
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Phase stability, electrochemical stability and ionic conductivity of the Li _10±1 MP ₂ X ₁₂ (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors Ong, Shyue Ping; Mo, Yifei; Richards, William Davidson Energy Environ. Sci., Vol. 6, Issue 1 https://doi.org/10.1039/C2EE23355J	journal	January 2013
Characterization of the interface between LiCoO2 and Li7La3Zr2O12 in an all-solid-state rechargeable lithium battery Kim, Ki Hyun; Iriyama, Yasutoshi; Yamamoto, Kazuo Journal of Power Sources, Vol. 196, Issue 2 https://doi.org/10.1016/j.jpowsour.2010.07.073	journal	January 2011
Li6PS5X: A Class of Crystalline Li-Rich Solids With an Unusually High Li+ Mobility Deiseroth, Hans-Jörg; Kong, Shiao-Tong; Eckert, Hellmut Angewandte Chemie International Edition, Vol. 47, Issue 4 https://doi.org/10.1002/anie.200703900	journal	January 2008
Lithium Lanthanum Titanates: A Review Stramare, S.; Thangadurai, V.; Weppner, W. Chemistry of Materials, Vol. 15, Issue 21 https://doi.org/10.1021/cm0300516	journal	October 2003
Anomalous High Ionic Conductivity of Nanoporous β-Li₃PS₄ Liu, Zengcai; Fu, Wujun; Payzant, E. Andrew Journal of the American Chemical Society, Vol. 135, Issue 3, p. 975-978 https://doi.org/10.1021/ja3110895	journal	January 2013
Improvement of High-Rate Performance of All-Solid-State Lithium Secondary Batteries Using LiCoO[sub 2] Coated with Li[sub 2]O–SiO[sub 2] Glasses Sakuda, Atsushi; Kitaura, Hirokazu; Hayashi, Akitoshi Electrochemical and Solid-State Letters, Vol. 11, Issue 1 https://doi.org/10.1149/1.2795837	journal	January 2008
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013

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

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