In-depth research on atomic-level issues in the field of single-atom catalyst synthesis

Abstract

Single-atom catalysts, as a frontier in catalytic science, exhibit broad prospects in energy conversion and high-end chemical synthesis due to their theoretically achievable 100% atom utilization efficiency, highly tunable electronic structures, and coordination microenvironments. However, this system still faces several key challenges at the atomic scale, such as disordered active site distribution, constrained electronic structure, easy agglomeration of metal atoms, difficulty in effectively increasing loading capacity, and insufficient precision in regulating the coordination environment, which severely restrict further optimization of their catalytic performance and practical application progress. This review systematically analyzes the intrinsic connections and coupling relationships among these challenges from a mechanistic perspective, pointing out that they collectively constitute a multi-level, interconnected systemic problem rather than being independent issues. Based on summarizing the latest regulation strategies such as support engineering, coordination regulation, spatial confinement, and dynamic synthesis, this article emphasizes the significant value of multi-strategy synergy in achieving performance breakthroughs. Looking forward, future research in this field should focus on developing in-situ characterization methods with high spatial and temporal resolution, exploring multi-site synergistic catalytic mechanisms, and promoting the construction of standardized databases and rational design platforms. Ultimately, these efforts are expected to enable large-scale technological advances in clean energy and green chemical processes.