Rechargeable all-solid-state alkali-ion batteries (SSABs) utilizing a solid electrolyte (SE) are potentially a safer, more energy dense alternative to the conventional organic-liquid-electrolyte-based batteries. However, the performance of current SSABs still falls far short of expectations due to a lack of electrode/SE combinations that yield high energy density, high cycling stability, and good interface stability. In this presentation, we will demonstrate how a tightly integrated combination of first principles calculations and experiments can accelerate the design and optimization of electrode/SE combinations for Li and Na-ion all-solid-state batteries. We will showcase multi-property enhancement of known superionic conductors through DFT-guided doping, as well as prediction of completely novel chemistries using data mining and DFT screening. We will also discuss a hierarchy of DFT-based approaches to design electrode/buffer/SE interfaces in all-solid-state batteries, providing insights into the interfacial reaction chemistry and guiding the choice of buffer layers to mitigate reactivity.

Design of all-solid-state alkali-ion batteries: From materials to interfaces

2019 Fall National Meeting

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