First-Principles Prediction of the Electrochemical Stability and Reaction Mechanisms of Solid-State Electrolytes.

ABSTRACT: Solid-state batteries have significant advantages over conventional liquid batteries, providing improved safety, design freedom, and potentially reaching higher power and energy densities. The major obstacle in the commercial realization of solid-state batteries is the high resistance at the interfaces. To overcome this bottleneck, it is essential to achieve an in-depth fundamental understanding of the crucial electrochemical processes at the interface. Conventional electrochemical stability calculations for solid electrolytes, determining the formation energy toward the energetically favorable decomposition products, often underestimate the stability window because kinetics are not included. In this work, we introduce a computational scheme that takes the redox-activity of the solid elect

SUBMITTER: Schwietert TK 

PROVIDER: S-EPMC8479866 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature