Activity - Stability Volcano Plots for the Investigation of Nano-Sized Electrode Materials in Lithium-Ion Batteries

Abstract In the last two decades, materials design in lithium‐ion batteries (LIBs) based on first‐principles methods has been spurred mainly by computationally demanding investigations of diffusion pathways, redox mechanisms or activation barriers for lithium‐ion migration. However, hitherto an expeditious tool with conceptual simplicity that enables a priori computational screening based on thermodynamic considerations in order to propose potential candidates for the usage as electrode materials in LIBs is missing. Here, a novel method based on the application of Volcano plots from catalysis is introduced which allows assessing lithium intercalation in nano‐sized electrode materials of LIBs by means of both activity and stability.