Topic: Microstructure Regulation and Performance Optimization in Single-Atom Catalysis

The rapid development of energy conversion and chemical synthesis technologies has stimulated growing interest in single-atom catalysts (SACs). By anchoring isolated metal atoms onto suitable supports, SACs maximize atomic efficiency while providing well-defined active sites for mechanistic investigation and rational catalyst design. Despite these advantages, key challenges remain, including the stabilization of isolated metal centers under realistic reaction conditions, the trade-off between high metal loading and atomic dispersion, and the establishment of clear structure-property relationships linking atomic-scale microstructures to catalytic performance. Addressing these challenges through microstructure regulation strategies provides new opportunities to precisely tune coordination environments, engineer electronic structures, and optimize metal-support interactions, thereby significantly improving catalytic activity, selectivity, and stability. SACs have demonstrated broad applications in electrocatalysis, photocatalysis, and thermocatalysis, particularly under demanding conditions such as high current densities, low-temperature activation, and oxidative or reductive atmospheres.

This Special Issue aims to highlight recent advances in microstructure regulation and performance optimization of SACs. We welcome contributions focused on theoretical modeling and computational studies (e.g., density functional theory (DFT) and machine learning approaches for predicting stable configurations and reaction mechanisms), advanced structural characterization techniques (e.g., aberration-corrected transmission electron microscopy, X-ray absorption spectroscopy, and in situ/operando characterization methods), catalytic performance evaluation (e.g., kinetic analyses and operando spectroscopy that correlate microstructural features with activity, selectivity, and stability), and research on single-atom electrocatalysis, photocatalysis, and thermocatalysis. Together, these approaches provide deeper insights into structure-property relationships and support the rational design of high-performance SAC systems.

By bringing together interdisciplinary research spanning theory, characterization, and catalysis, this Special Issue seeks to promote the development of SACs and provide guidance for microstructure-driven performance optimization across diverse catalytic systems. We anticipate that advances in coordination engineering, support functionalization, and in situ/operando characterization will continue to push the boundaries of catalytic efficiency and selectivity. Furthermore, the integration of theoretical predictions with experimental validation will accelerate the discovery of next-generation SACs tailored for renewable energy conversion, green chemical synthesis, and environmental remediation. Ultimately, this collection aims to establish a comprehensive framework linking atomic-scale microstructure to macroscopic catalytic performance, inspiring both fundamental understanding and practical applications.

Single-atom catalysis, microstructure regulation, coordination environment, metal-support interaction, electronic structure engineering, in situ/operando characterization, density functional theory, electrocatalysis, photocatalysis, thermocatalysis