Interface Coating Design for Dynamic Voltage Stability of Solid‐State Batteries

Wang, Yichao; Ye, Luhan; Fitzhugh, William; Chen, Xi; Li, Xin

doi:10.1002/aenm.202302288

Title: Interface Coating Design for Dynamic Voltage Stability of Solid‐State Batteries

Journal Article · 23 September 2023 · Advanced Energy Materials

DOI: https://doi.org/10.1002/aenm.202302288 · OSTI ID:2004596

Wang, Yichao ^[1]; Ye, Luhan ^[1]; Fitzhugh, William ^[1]; Chen, Xi ^[1];

^[1]

John A. Paulson School of Engineering and Applied Sciences Harvard University Cambridge MA 02138 USA

Abstract Intrinsic or interface thermodynamic voltage windows of solid electrolytes are often narrower than the operational voltage range needed by a full battery, thus various interface decomposition reactions can happen in a practical solid‐state battery. Experimentally, it is found that a proper battery design utilizing the reactions can lead to a dynamic evolution from interface instability to stability, giving the so‐called dynamic voltage stability for advanced battery performance. Here, first the state‐of‐the‐art understanding is articulated about how the dynamic voltage stability should be interpreted in physical picture and treated in computation, emphasizing the potential importance of nonequilibrium reaction pathways. The constrained ensemble computational approach is further applied across most types of solid‐state electrolytes to systematically evaluate and compare their dynamic stability voltage windows in response to the mechanical constriction effect. High‐throughput calculations are used to search for coating materials for different interfaces between sulfide, halide, and oxide electrolytes and typical cathode materials with enhanced dynamic voltage stability. A comparison with experiment is given to highlight the value of these computational predictions.

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Sponsoring Organization:: USDOE

OSTI ID:: 2004596

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials; ISSN 1614-6832

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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