Materials Design for Small‐Molecule Activation and Energy Storage

ABSTRACT The activation and catalytic conversion of resource‐abundant small molecules (e.g., H 2 O, N 2 , O 2 , CO 2 , and CH 4 ) hold transformative potential for synthesizing value‐added chemicals and improving energy conversion/storage efficiency. However, these processes remain challenging owing to the high bond dissociation energy and low reaction selectivity of these molecules, making the development of advanced catalytic materials essential. In this perspective, we systematically review and summarize the small‐molecule activation mechanisms on Mott–Schottky heterojunctions and intermetallic compounds, while discussing the critical role of small‐molecule activation in energy storage applications. We also highlight the emerging impact of artificial intelligence in accelerating catalyst design and unraveling reaction mechanisms. Finally, we offer our perspectives on the key factors and future directions for advancing research in small‐molecule activation.