A computational study of the negative LiIn modified anode and its interaction with β-Li<sub>3</sub>PS<sub>4</sub> solid–electrolyte for battery applications

Marana, Naiara Leticia; Silveri, Fabrizio; de Oliveira Gomes, Eduardo; Donà, Lorenzo; D'Amore, Maddalena; Ascrizzi, Eleonora; Sgroi, Mauro Francesco; Maschio, Lorenzo; Ferrari, Anna Maria

doi:10.1039/d4cp00102h

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00102h

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A computational study of the negative LiIn modified anode and its interaction with β-Li₃PS₄ solid–electrolyte for battery applications

Naiara Leticia Marana,

Fabrizio Silveri,

Eduardo de Oliveira Gomes

et al.

Abstract: All-solid-state lithium batteries (ASSLBs) have sparked interest due to their far superior energy density compared to current commercial material, but the heightened reactivity of the negative Li electrode can compromise...

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On the Stability of the Interface between Li2TiS3 Cathode and Li6PS5Cl Solid State Electrolytes for Battery Applications: A DFT Study

Rocca,

Marana,

Silveri

et al. 2024

Batteries

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Lithium-titanium-sulfur cathodes have garnered interest due to their distinctive properties and potential applications in lithium-ion batteries. They present various benefits, including lower cost, enhanced safety, and greater energy density compared to the commonly used transition metal oxides. The current trend in lithium-ion batteries is to move to all-solid-state chemistries in order to improve safety and energy density. Several chemistries for solid electrolytes have been studied, tested, and characterized to evaluate the applicability in energy storage system. Among those, sulfur-based Argyrodites have been coupled with cubic rock-salt type Li2TiS3 electrodes. In this work, Li2TiS3 surfaces were investigated with DFT methods in different conditions, covering the possible configurations that can occur during the cathode usage: pristine, delithiated, and overlithiated. Interfaces were built by coupling selected Li2TiS3 surfaces with the most stable Argyrodite surface, as derived from a previous study, allowing us to understand the (electro)chemical compatibility between these two sulfur-based materials.

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On the Stability of the Interface between Li2TiS3 Cathode and Li6PS5Cl Solid State Electrolytes for Battery Applications: A DFT Study

Rocca,

Marana,

Silveri

et al. 2024

Batteries

View full text Add to dashboard Cite

show abstract

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A computational study of the negative LiIn modified anode and its interaction with β-Li₃PS₄ solid–electrolyte for battery applications

Abstract: All-solid-state lithium batteries (ASSLBs) have sparked interest due to their far superior energy density compared to current commercial material, but the heightened reactivity of the negative Li electrode can compromise...

Cited by 1 publication

References 36 publications

On the Stability of the Interface between Li2TiS3 Cathode and Li6PS5Cl Solid State Electrolytes for Battery Applications: A DFT Study

On the Stability of the Interface between Li2TiS3 Cathode and Li6PS5Cl Solid State Electrolytes for Battery Applications: A DFT Study

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A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid–electrolyte for battery applications

Abstract: All-solid-state lithium batteries (ASSLBs) have sparked interest due to their far superior energy density compared to current commercial material, but the heightened reactivity of the negative Li electrode can compromise...

Cited by 1 publication

References 36 publications

On the Stability of the Interface between Li2TiS3 Cathode and Li6PS5Cl Solid State Electrolytes for Battery Applications: A DFT Study

On the Stability of the Interface between Li2TiS3 Cathode and Li6PS5Cl Solid State Electrolytes for Battery Applications: A DFT Study

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Product

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A computational study of the negative LiIn modified anode and its interaction with β-Li₃PS₄ solid–electrolyte for battery applications