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Solid–electrolyte-interphase design in constrained ensemble for solid-state batteries

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Abstract

Solid-state-batteries (SSBs) represent one of the most promising directions in the energy-storage field. The development of SSBs, however, is currently limited by the complex [electro-]chemical reactions that inevitably occur at the interface of solid-state electrolyte (SSE) particles. Moreover, given the material complexity of such systems, there is no straightforward methodology for addressing these interface instabilities. In this work, a combined high-throughput ab initio computation and machine learning approach is used to study and design solid-state solid–electrolyte-interphase (SEI) with tunable electrochemical stabilities using our unique constrained ensemble description. Machine learning reveals that the ability of a solid-state SEI to be stabilized by the mechanical constriction effect is a nonconvex and nonlinear, but deterministic none-the-less, function of composition. The power of this approach is demonstrated using the interface of glass and ceramic sulfide families of solid-electrolytes. Finally, it is experimentally verified that the designed interfaces, in fact, decompose and electrochemically passivate based on our predictions.

Graphical abstract: Solid–electrolyte-interphase design in constrained ensemble for solid-state batteries

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Supplementary files

Article information


Submitted
12 Mar 2021
Accepted
23 Jun 2021
First published
20 Jul 2021

This article is Open Access

Energy Environ. Sci., 2021, Advance Article
Article type
Paper

Solid–electrolyte-interphase design in constrained ensemble for solid-state batteries

W. Fitzhugh, X. Chen, Y. Wang, L. Ye and X. Li, Energy Environ. Sci., 2021, Advance Article , DOI: 10.1039/D1EE00754H

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