Ab initio study on lithium anode interface instability and stabilization of superionic Li3InCl6 and Li6PS5Cl solid electrolytes

IF 8.1 2区 工程技术 Q1 CHEMISTRY, PHYSICAL Journal of Power Sources Pub Date : 2025-03-13 DOI:10.1016/j.jpowsour.2025.236719
Cheng-Man Wang , Chao-Hsiang Hsu , Jing-Sen Yang, Ping-Chun Tsai
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引用次数: 0

Abstract

Emerging superionic conductors Li3InCl6 (LIC) and Li6PS5Cl (LPSC) are very promising for solid-state electrolytes (SSEs) in all-solid-state lithium batteries (ASSLBs). However, unstable lithium-anode interfaces in LIC and LPSC are being observed through experiments and ab initio calculations, while the interphases formed in determining interfacial stability remain unclear. In this study, we investigate the ab initio stability of LIC/Li and LPSC/Li interfaces and interphases. Our ab initio calculations reveal that both interfaces are not chemically or electrochemically thermodynamically stable. Interestingly, the LPSC/Li has a stable interphase, but the LIC/Li doesn't. Moreover, the interlayers are systematically evaluated for the LIC/Li and LPSC/Li interfaces, and the desired interlayer materials are clarified for the two interfaces. This ab initio understanding of the interfaces, interphases and interlayers would help the development of a variety of stable interfaces in ASSLBs.

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来源期刊
Journal of Power Sources
Journal of Power Sources 工程技术-电化学
CiteScore
16.40
自引率
6.50%
发文量
1249
审稿时长
36 days
期刊介绍: The Journal of Power Sources is a publication catering to researchers and technologists interested in various aspects of the science, technology, and applications of electrochemical power sources. It covers original research and reviews on primary and secondary batteries, fuel cells, supercapacitors, and photo-electrochemical cells. Topics considered include the research, development and applications of nanomaterials and novel componentry for these devices. Examples of applications of these electrochemical power sources include: • Portable electronics • Electric and Hybrid Electric Vehicles • Uninterruptible Power Supply (UPS) systems • Storage of renewable energy • Satellites and deep space probes • Boats and ships, drones and aircrafts • Wearable energy storage systems
期刊最新文献
Comprehensive analysis of improved LiFePO4 kinetics: Understanding barriers to fast charging Systematic overview of equalization methods for battery energy storage systems Ab initio study on lithium anode interface instability and stabilization of superionic Li3InCl6 and Li6PS5Cl solid electrolytes Unravelling asynchronous oxidation of carbon and lithium carbonate during charging in lithium-carbon dioxide battery Investigating the role of Cu-doping and A-site deficiency in enhancing CO2 electrolysis performance of Ruddlesden-Popper structured fuel electrodes
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