On the Coordination Environment of Single-Atom Catalysts

Area of Science:

• Catalysis
• Materials Science
• Surface Chemistry

Background:

• Single-atom catalysis (SACs) represents a significant advancement in heterogeneous catalysis, moving research towards atomic precision.
• SACs feature well-defined isolated active sites with strong metal-support interactions, offering distinct advantages over nanoparticle catalysts.
• The coordination environment of single atoms dictates their electronic and geometric properties, profoundly influencing catalytic activity, selectivity, and stability.

Purpose of the Study:

• To highlight recent advances in identifying and modulating the coordination environment of SACs.
• To discuss the heterogeneity of SAC coordination environments due to support properties.
• To explore methods for tuning coordination shells to enhance catalytic performance and understand structure-performance relationships.

Main Methods:

• Characterization of the coordination environment of single-atom catalysts.
• Strategies for modulating the inner-shell and outer-shell coordination spheres.
• Analysis of structure evolution under reaction conditions and external stimuli.

Main Results:

• The coordination environment of SACs is heterogeneous and influenced by support characteristics.
• Modulating the coordination environment through various approaches significantly improves catalytic performance.
• Understanding atomic-level structure evolution provides insights into catalytic mechanisms.

Conclusions:

• Atomic-level understanding of the coordination environment is crucial for elucidating the fundamental nature of SACs.
• Tuning the coordination environment offers a powerful strategy for designing high-performance SACs.
• This work enriches the theoretical framework of heterogeneous catalysis by focusing on atomic precision.