Universal Design Strategy for Air‐Stable Layered Na‐Ion Cathodes toward Sustainable Energy Storage

Abstract Na‐ion batteries (NIBs) are sustainable alternatives to Li‐ion technologies due to the abundant and widely‐distributed resources. However, the most promising cathode materials of NIBs so far, O3 layered oxides, suffer from serious air instability issues, which significantly increases the manufactural cost and carbon footprint because of the long‐term use of dry rooms. While some feasible strategies are proposed via case studies, universal design strategies for air‐stable cathodes are yet to be established. Herein, the air degradation mechanisms of O3 cathodes are investigated via combined first‐principles and experimental approaches, with bond dissociation energy proposed as an effective descriptor for predicting air stability. Experimental validations in various unary, binary, and ternary O3 cathodes confirm that the air stability can indeed be effectively improved via simple compositional design. Guided by the predictive model, the designed material can sustain 30‐day air‐storage without structural or electrochemical degradation. It is calculated that such air‐stable cathodes can significantly reduce both energy consumption (≈4 100 000 kWh) and carbon footprint (≈2200‐ton CO 2 ) annually for a 2 GWh NIBs manufactory. Therefore, the fundamental understandings and universal design strategy presented open an avenue for rational materials design of NIBs toward both elemental and manufactural sustainability.