High Energy Density and Stability Battery Electrode Materials Screening

Solid-state batteries offer significantly higher energy density compared to conventional liquid electrolyte batteries. Recent advances in solid-state battery technology are making the application of lithium metal anodes more technically viable, allowing for higher energy density. A key drawback of solid-state batteries is mechanical degradation at the interfaces. The solid nature of the components makes the interface susceptible to cracks and contact loss, which raises internal resistance and accelerates cycle failure. This degradation is primarily driven by the repeated volume changes of the electrodes during ion (de)intercalation. Phase stability of the components also contributes to affecting its cyclability. In this study, 4,142 intercalation electrode materials from the Materials Project database are screened to identify electrode materials with low volume change and high stability, while maintaining high energy density. The screening is conducted by filtering electrode materials based on capacity, average voltage, volume change, material stability, availability, and hazard. Finally, the estimation of the practical energy density of the proposed battery materials is presented to provide a better understanding of the applicability of the materials in solid-state batteries. Two sets of battery materials, emphasizing a balance between stability and energy density, are proposed, such as Li<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</inf>MnCo<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">5</inf>O<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</inf>/C and Li<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf>MnF<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">5</inf>/C, with the latter having an energy density almost twice that of the referenced LFP/C battery. The recommended battery materials and the screening framework presented in this study provide direction that may potentially save time and resources for future experimental research.