Single‐Atom Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

Abstract Heterogeneous catalysts with targeted functionality can be designed with atomic precision, but it is challenging to retain the structure and performance upon the scaled‐up manufacturing. Particularly challenging is to ensure the “atomic economy”, where every catalytic site is most gainfully utilized. Given the emerging synergistic integration of human‐ and artificial intelligence (AI)‐driven augmented designs (AD), augmented analytics (AA), and augmented reality manufacturing (AM) platforms, this minireview focuses on single‐atom heterogeneous catalysts (SAHCs) and examines the current status, challenges, and future perspectives of translating atomic‐level structural precision and data‐driven discovery to next‐generation industrial manufacturing. We critically examine the atomistic insights into structure‐driven SAHCs functionality and discuss the opportunities and challenges on the way towards the synergistic human‐AI collaborative data‐driven platform capable of monitoring, analyzing, manufacturing, and retaining the atomic‐scale structure and functions. Enhanced by the atomic‐level AD, AA, and AM, evolving from the current high‐throughput capabilities and digital materials manufacturing acceleration, this synergistic human‐AI platform is promising to enable atom‐efficient and atomically precise heterogeneous catalyst production.