Ab initio Interfacial Chemical Stability of Argyrodite Sulfide Electrolytes and Layered-Structure Cathodes in Solid-State Lithium Batteries

Argyrodite sulfide material, Li 6 PS 5 Cl (LPSC), is an electrolyte for solid-state lithium batteries that features high ionic conductivity, a low synthesis temperature, and a low Young's modulus. Ni-rich LiNi x Mn y Co z O 2 (Ni-rich NMC, x  > 0.6) is the next generation of commercial catho...

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Bibliographic Details
Published inJOM (1989) Vol. 74; no. 12; pp. 4664 - 4671
Main Authors Wu, Yi-Tzu, Tsai, Ping-Chun
Format Journal Article
LanguageEnglish
Published New York Springer US 01.12.2022
Springer Nature B.V
Subjects
Cathodes
Chemical reactions
Chemistry/Food Science
Corrosion resistance
Cycles
Decomposition
Earth Sciences
Electrochemical cells
Electrolytes
Electrons
Energy
Engineering
Environment
Interface stability
Interfaces
Ion currents
Lithium batteries
Modulus of elasticity
Phase Stability and Transformation of Energy Storage Materials
Physics
Raw materials
Reaction products
Solid state
Spectrum analysis
Sulfide compounds
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Summary:Argyrodite sulfide material, Li 6 PS 5 Cl (LPSC), is an electrolyte for solid-state lithium batteries that features high ionic conductivity, a low synthesis temperature, and a low Young's modulus. Ni-rich LiNi x Mn y Co z O 2 (Ni-rich NMC, x  > 0.6) is the next generation of commercial cathodes, because it features a high energy density and a low raw material cost. However, an electrochemical cell with LPSC electrolyte and Ni-rich NMC cathodes is subject to significant cycling degradation, due to side reactions between the electrolyte/cathode interface. This study determines the interfacial chemical stability of argyrodite sulfide electrolytes Li 6 PS 5 A (LPSA, A  = Cl, Br, I) and layered-structure cathodes LiNi x Mn y Co z O 2 (LCO, NMC112, NMC333, NMC442, NMC811, and LNO) as a function of the state-of-charge (SoC) using ab initio calculations. Thermodynamically favorable chemical reactions and passivated reaction products at the interface between the argyrodite sulfide electrolytes and layered-structure cathodes after electrochemical cycling are determined. An understanding of this electrolyte/cathode interfacial stability allows the development and design of a variety of stable solid-to-solid interfaces.
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ISSN:1047-4838
1543-1851
DOI:10.1007/s11837-022-05472-0