Single‐Atom Catalysts: Emerging Multifunctional Materials in Heterogeneous Catalysis

TLDR

Supported metal nanoparticles are the most widely studied heterogeneous catalysts, but reducing particle size raises surface free energy and promotes aggregation; single‑atom catalysts (SACs) maximize metal utilization and activity by anchoring isolated atoms on supports, yet require suitable supports to stabilize them and prevent aggregation, providing uniform dispersion for high selectivity and activity. This review aims to discuss the preparation, characterization, and catalytic testing of SACs, including theoretical insights into key aspects. The authors detail synthesis methods, characterization techniques, and evaluation protocols for SACs, emphasizing theoretical understanding of their behavior. The review highlights SACs’ main advantages as catalysts and the challenges that must be addressed to further improve their performance.

Abstract

Abstract Supported metal nanoparticles are the most widely investigated heterogeneous catalysts in catalysis community. The size of metal nanostructures is an important parameter in influencing the activity of constructed catalysts. Especially, as coordination unsaturated metal atoms always work as the catalytically active centers, decreasing the particle size of the catalyst can greatly boost the specific activity per metal atom. Single‐atom catalysts (SACs), containing single metal atoms anchored on supports, represent the utmost utilization of metallic catalysts and thus maximize the usage efficiency of metal atom. However, with the decreasing of particle size, the surface free energy increases obviously, and tends to aggregate into clusters or particles. Selection of an appropriate support is necessary to interact with isolated atoms strongly, and thus prevents the movement and aggregation of isolated atoms, creating stable, finely dispersed active sites. Furthermore, with uniform single‐atom dispersion and well‐defined configuration, SACs afford great space for optimizing high selectivity and activity. In this review, a detailed discussion of preparing, characterizing, and catalytically testing within this family is provided, including the theoretical understanding of key aspects of SACs materials. The main advantages of SACs as catalysts and the challenges faced for further improving catalytic performance are also highlighted.