Dynamic Catalytic Structures of Single‐Atom (or Cluster) Catalysts: A Perspective Review

Academician Tao Zhang and co‐workers designed and prepared the first Pt₁/FeO_x “single‐atom catalysts (SACs)” in 2011, which fills the gap between homogeneous catalysis and heterogeneous catalysis. The “single‐cluster catalysts (SCCs)” (e.g., triatomic clusters and multiatomic clusters) with continuous metal sites and fully exposed atomic structures exhibit unique synergistic effects and high catalytic efficiencies. The SACs and SCCs can undergo dynamic structural evolution in both geometric and electronic structures in the actual catalytic conditions. The dynamic structural evolution of the two atomic‐level catalysts presents great opportunities and challenges for the real catalytic mechanism and dynamic structural stability. Herein, a new concept of “dynamic catalytic structures (DCSs)” is proposed to illuminate these dynamic phenomena of SACs and SCCs in heterogeneous catalysis fields. Particularly, the DCSs are divided into three categories: 1) dynamic atomic structures, 2) dynamic coordinated structures, and 3) dynamic electronic structures. The scientific significances and application principles of DCSs in versatile heterogeneous catalysis fields (including the thermocatalysis, photocatalysis, and electrocatalysis) are summarized. The underlying challenges and rational proposals of DCSs for SACs and SCCs are also provided in this perspective review.