Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes

Cao, Chuntian; Carbone, Matthew R.; Komurcuoglu, Cem; Shekhawat, Jagriti S.; Sun, Kerry; Guo, Haoyue; Liu, Sizhan; Chen, Ke; Bak, Seong-Min; Du, Yonghua; Weiland, Conan; Tong, Xiao; Steingart, Daniel A.; Yoo, Shinjae; Artrith, Nongnuch; Urban, Alexander; Lu, Deyu; Wang, Feng

doi:10.1016/j.xcrp.2024.101909

Title: Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes

Journal Article · 01 April 2024 · Cell Reports Physical Science

DOI: https://doi.org/10.1016/j.xcrp.2024.101909 · OSTI ID:2331510

^[1]; Carbone, Matthew R. ^[1]; Komurcuoglu, Cem ^[2]; Shekhawat, Jagriti S. ^[2]; Sun, Kerry ^[2]; Guo, Haoyue ^[2]; Liu, Sizhan ^[1]; Chen, Ke ^[1]; Bak, Seong-Min ^[3]; Du, Yonghua ^[4]; Weiland, Conan ^[5]; Tong, Xiao ^[6]; Steingart, Daniel A. ^[2]; Yoo, Shinjae ^[1]; Artrith, Nongnuch ^[7]; Urban, Alexander ^[2]; Lu, Deyu ^[6]; Wang, Feng ^[8]

Brookhaven National Laboratory (BNL), Upton, NY (United States)
Columbia Univ., New York, NY (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II); Yonsei Univ., Seoul (Korea, Republic of)
Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Utrecht University (Netherlands)
Brookhaven National Laboratory (BNL), Upton, NY (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Electrochemical degradation of solid electrolytes is a major roadblock in the development of solid-state batteries. Combining X-ray absorption spectroscopy characterization, first-principles simulations, and machine learning, here we report the atomic-scale oxidative degradation mechanisms of sulfide electrolytes using Li₃PS₄ (LPS) as a model system. The degradation begins with a decrease of Li neighbor affinity to S atoms, followed by the formation of S-S bonds as the PS₄ tetrahedron deforms. After the first cycle, the PS₄ motifs become strongly distorted, and PS₃ motifs start to form. The distortion of PS₄ and the formation of S-S bonds are correlated with an increased interfacial impedance. We identify the spectral fingerprints of the local structural evolution and use them as a proxy for the electrochemical stability of phosphorus sulfide electrolytes, as demonstrated in argyrodite Li₆PS₅Cl. This study provides guidance for controlling macroscopic reactions through microstructural engineering and can advance the rational design of sulfide electrolytes.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE

Grant/Contract Number:: SC0012704

OSTI ID:: 2331510

Alternate ID(s):: OSTI ID: 2333667

Report Number(s):: BNL-225459-2024-JAAM

Journal Information:: Cell Reports Physical Science, Vol. 5, Issue 4; ISSN 2666-3864

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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