First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries
Abstract
All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge about the solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. In this paper, we performed first principles calculations to evaluate the thermodynamics of the interfaces between solid electrolyte and electrode materials and to identify the chemical and electrochemical stabilities of these interfaces. Our computation results reveal that many solid electrolyte–electrode interfaces have limited chemical and electrochemical stability, and that the formation of interphase layers is thermodynamically favorable at these interfaces. These formed interphase layers with different properties significantly affect the electrochemical performance of all-solid-state Li-ion batteries. The mechanisms of applying interfacial coating layers to stabilize the interface and to reduce interfacial resistance are illustrated by our computation. This study demonstrates a computational scheme to evaluate the chemical and electrochemical stability of heterogeneous solid interfaces. Finally, the enhanced understanding of the interfacial phenomena provides the strategies of interface engineering to improve performances of all-solid-state Li-ion batteries.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Univ. of Maryland, College Park, MD (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); National Science Foundation (NSF)
- OSTI Identifier:
- 1433677
- Grant/Contract Number:
- EE0006860; TG-DMR130142
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 9; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE
Citation Formats
Zhu, Yizhou, He, Xingfeng, and Mo, Yifei. First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. United States: N. p., 2015.
Web. doi:10.1039/c5ta08574h.
Zhu, Yizhou, He, Xingfeng, & Mo, Yifei. First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. United States. https://doi.org/10.1039/c5ta08574h
Zhu, Yizhou, He, Xingfeng, and Mo, Yifei. Fri .
"First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries". United States. https://doi.org/10.1039/c5ta08574h. https://www.osti.gov/servlets/purl/1433677.
@article{osti_1433677,
title = {First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries},
author = {Zhu, Yizhou and He, Xingfeng and Mo, Yifei},
abstractNote = {All-solid-state Li-ion batteries based on ceramic solid electrolyte materials are a promising next-generation energy storage technology with high energy density and enhanced cycle life. The poor interfacial conductance is one of the key limitations in enabling all-solid-state Li-ion batteries. However, the origin of this poor conductance has not been understood, and there is limited knowledge about the solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries. In this paper, we performed first principles calculations to evaluate the thermodynamics of the interfaces between solid electrolyte and electrode materials and to identify the chemical and electrochemical stabilities of these interfaces. Our computation results reveal that many solid electrolyte–electrode interfaces have limited chemical and electrochemical stability, and that the formation of interphase layers is thermodynamically favorable at these interfaces. These formed interphase layers with different properties significantly affect the electrochemical performance of all-solid-state Li-ion batteries. The mechanisms of applying interfacial coating layers to stabilize the interface and to reduce interfacial resistance are illustrated by our computation. This study demonstrates a computational scheme to evaluate the chemical and electrochemical stability of heterogeneous solid interfaces. Finally, the enhanced understanding of the interfacial phenomena provides the strategies of interface engineering to improve performances of all-solid-state Li-ion batteries.},
doi = {10.1039/c5ta08574h},
journal = {Journal of Materials Chemistry. A},
number = 9,
volume = 4,
place = {United States},
year = {Fri Dec 11 00:00:00 EST 2015},
month = {Fri Dec 11 00:00:00 EST 2015}
}
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- Journal of The Electrochemical Society, Vol. 165, Issue 7
Effect of Microstructure on the Ionic Conductivity of an All Solid-State Battery Electrode
journal, January 2019
- Froboese, Linus; Sichel, Jan Felix van der; Loellhoeffel, Thomas
- Journal of The Electrochemical Society, Vol. 166, Issue 2
Computational Screening of Anode Materials for Sodium-Ion Batteries
journal, January 2019
- Yu, Seungho; Kim, Sang-Ok; Kim, Hyung-Seok
- Journal of The Electrochemical Society, Vol. 166, Issue 10
Lithium Metal Penetration Induced by Electrodeposition through Solid Electrolytes: Example in Single-Crystal Li 6 La 3 ZrTaO 12 Garnet
journal, January 2018
- Swamy, Tushar; Park, Richard; Sheldon, Brian W.
- Journal of The Electrochemical Society, Vol. 165, Issue 16
Review—Practical Challenges Hindering the Development of Solid State Li Ion Batteries
journal, January 2017
- Kerman, Kian; Luntz, Alan; Viswanathan, Venkatasubramanian
- Journal of The Electrochemical Society, Vol. 164, Issue 7
Theoretical study of cubic-Li7La3Zr2O12(001)/LiCoO2(10–14) interface
journal, March 2018
- Panahian Jand, Sara; Kaghazchi, Payam
- MRS Communications, Vol. 8, Issue 02
In situ surface protection for enhancing stability and performance of conversion-type cathodes
journal, January 2017
- Wu, Feixiang; Borodin, Oleg; Yushin, Gleb
- MRS Energy & Sustainability, Vol. 4
Processing of Advanced Battery Materials—Laser Cutting of Pure Lithium Metal Foils
journal, August 2018
- Jansen, Tobias; Blass, David; Hartwig, Sven
- Batteries, Vol. 4, Issue 3
Reducing Interfacial Resistance between Garnet-Structured Solid-State Electrolyte and Li-Metal Anode by a Germanium Layer
journal, April 2017
- Luo, Wei; Gong, Yunhui; Zhu, Yizhou
- Advanced Materials, Vol. 29, Issue 22
Promises, Challenges, and Recent Progress of Inorganic Solid-State Electrolytes for All-Solid-State Lithium Batteries
journal, February 2018
- Gao, Zhonghui; Sun, Huabin; Fu, Lin
- Advanced Materials, Vol. 30, Issue 17
Electrochemical and Structural Analysis in All‐Solid‐State Lithium Batteries by Analytical Electron Microscopy: Progress and Perspectives
journal, October 2019
- Zhang, Chunchen; Feng, Yuzhang; Han, Zhen
- Advanced Materials
In Situ Direct Lithium Distribution Analysis Around Interfaces in an All‐Solid‐State Rechargeable Lithium Battery by Combined Ion‐Beam Method
journal, April 2019
- Tsuchiya, Bun; Ohnishi, Junji; Sasaki, Yoshitaka
- Advanced Materials Interfaces, Vol. 6, Issue 14
Fabrication of Sub-Micrometer-Thick Solid Electrolyte Membranes of β-Li 3 PS 4 via Tiled Assembly of Nanoscale, Plate-Like Building Blocks
journal, May 2018
- Hood, Zachary D.; Wang, Hui; Pandian, Amaresh Samuthira
- Advanced Energy Materials, Vol. 8, Issue 21
Sulfide Solid Electrolytes for Lithium Battery Applications
journal, August 2018
- Lau, Jonathan; DeBlock, Ryan H.; Butts, Danielle M.
- Advanced Energy Materials, Vol. 8, Issue 27
Origin of Degradation in Si-Based All-Solid-State Li-Ion Microbatteries
journal, September 2018
- Chen, Chunguang; Oudenhoven, Jos F. M.; Danilov, Dmitri L.
- Advanced Energy Materials, Vol. 8, Issue 30
Dopant‐Dependent Stability of Garnet Solid Electrolyte Interfaces with Lithium Metal
journal, January 2019
- Zhu, Yisi; Connell, Justin G.; Tepavcevic, Sanja
- Advanced Energy Materials, Vol. 9, Issue 12
Unraveling the Intra and Intercycle Interfacial Evolution of Li 6 PS 5 Cl‐Based All‐Solid‐State Lithium Batteries
journal, December 2019
- Zhang, Jun; Zheng, Chao; Li, Lujie
- Advanced Energy Materials, Vol. 10, Issue 4
Transient Behavior of the Metal Interface in Lithium Metal-Garnet Batteries
journal, October 2017
- Fu, Kun Kelvin; Gong, Yunhui; Fu, Zhezhen
- Angewandte Chemie, Vol. 129, Issue 47
Lithium Chlorides and Bromides as Promising Solid‐State Chemistries for Fast Ion Conductors with Good Electrochemical Stability
journal, May 2019
- Wang, Shuo; Bai, Qiang; Nolan, Adelaide M.
- Angewandte Chemie, Vol. 131, Issue 24
A Ceramic-PVDF Composite Membrane with Modified Interfaces as an Ion-Conducting Electrolyte for Solid-State Lithium-Ion Batteries Operating at Room Temperature
journal, July 2018
- Yu, Jing; Kwok, Stephen C. T.; Lu, Ziheng
- ChemElectroChem, Vol. 5, Issue 19
Computational screening of anode materials for potassium‐ion batteries
journal, August 2019
- Yu, Seungho; Kim, Sang‐Ok; Kim, Hyung‐Seok
- International Journal of Energy Research
Electrochemically primed functional redox mediator generator from the decomposition of solid state electrolyte
journal, April 2019
- Li, Matthew; Bai, Zhengyu; Li, Yejing
- Nature Communications, Vol. 10, Issue 1
Reviving lithium cobalt oxide-based lithium secondary batteries-toward a higher energy density
journal, January 2018
- Wang, Longlong; Chen, Bingbing; Ma, Jun
- Chemical Society Reviews, Vol. 47, Issue 17
Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles
journal, May 2017
- Wang, Xuelong; Xiao, Ruijuan; Li, Hong
- Physical Review Letters, Vol. 118, Issue 19
Dense freeze-cast Li 7 La 3 Zr 2 O 12 solid electrolytes with oriented open porosity and contiguous ceramic scaffold
journal, August 2018
- Buannic, Lucienne; Naviroj, Maninpat; Miller, Sarah M.
- Journal of the American Ceramic Society, Vol. 102, Issue 3
Toward garnet electrolyte–based Li metal batteries: An ultrathin, highly effective, artificial solid-state electrolyte/metallic Li interface
journal, April 2017
- Fu, Kun (Kelvin); Gong, Yunhui; Liu, Boyang
- Science Advances, Vol. 3, Issue 4
Interfaces Between Cathode and Electrolyte in Solid State Lithium Batteries: Challenges and Perspectives
journal, December 2018
- Nie, Kaihui; Hong, Yanshuai; Qiu, Jiliang
- Frontiers in Chemistry, Vol. 6
Challenges and prospects of the role of solid electrolytes in the revitalization of lithium metal batteries
text, January 2016
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- Karlsruhe
A High‐Throughput Search for Functionally Stable Interfaces in Sulfide Solid‐State Lithium Ion Conductors
journal, April 2019
- Fitzhugh, William; Wu, Fan; Ye, Luhan
- Advanced Energy Materials, Vol. 9, Issue 21
Simulation of the Effect of Contact Area Loss in All-Solid-State Li-Ion Batteries
journal, January 2017
- Tian, Hong-Kang; Qi, Yue
- Journal of The Electrochemical Society, Vol. 164, Issue 11
Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode
text, January 2017
- Zhu, Yizhou; He, Xingfeng; Mo, Yifei
- Digital Repository at the University of Maryland
Building Better Batteries in the Solid State: A Review
journal, November 2019
- Mauger, Alain; Julien, Christian M.; Paolella, Andrea
- Materials, Vol. 12, Issue 23, p. 3892
Design Strategies, Practical Considerations, and New Solution Processes of Sulfide Solid Electrolytes for All-Solid-State Batteries
journal, April 2018
- Park, Kern Ho; Bai, Qiang; Kim, Dong Hyeon
- Advanced Energy Materials, Vol. 8, Issue 18
Lithium Chlorides and Bromides as Promising Solid‐State Chemistries for Fast Ion Conductors with Good Electrochemical Stability
journal, June 2019
- Wang, Shuo; Bai, Qiang; Nolan, Adelaide M.
- Angewandte Chemie International Edition, Vol. 58, Issue 24
High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method
journal, January 2019
- Chen, Dajun; Jie, Jianshu; Weng, Mouyi
- Journal of Materials Chemistry A, Vol. 7, Issue 3
Theoretical tuning of Ruddlesden–Popper type anti-perovskite phases as superb ion conductors and cathodes for solid sodium ion batteries
journal, January 2019
- Yu, Yuran; Wang, Zhuo; Shao, Guosheng
- Journal of Materials Chemistry A, Vol. 7, Issue 17
Fabrication of a Dendrite‐Free all Solid‐State Li Metal Battery via Polymer Composite/Garnet/Polymer Composite Layered Electrolyte
journal, May 2019
- Pervez, Syed Atif; Ganjeh‐Anzabi, Pejman; Farooq, Umer
- Advanced Materials Interfaces