Orbital hybridizations in single-atom catalysts for electrocatalysis.

Area of Science:

• Materials Science
• Catalysis
• Physical Chemistry

Background:

• Single-atom catalysts (SACs) exhibit distinct properties compared to nanocatalysts.
• Catalytic performance of SACs depends on orbital hybridization between central and ligand atoms.

Purpose of the Study:

• To explore orbital hybridizations in single-atom catalysis.
• To elucidate structure-activity relationships in SACs.
• To summarize applications and strategies for improving SACs.

Main Methods:

• Theoretical analysis of orbital hybridization.
• Review of descriptors for orbital hybridization.
• Summary of applications in electrocatalysis.

Main Results:

• Orbital hybridization is key to SACs' unique catalytic activity, selectivity, and stability.
• Understanding orbital hybridization allows for performance optimization.
• Strategies for regulating orbital hybridization in SACs were identified.

Conclusions:

• Orbital hybridization is crucial for advancing single-atom catalysis.
• Further research into orbital hybridization offers opportunities for novel catalyst design.
• This work provides a foundation for future developments in SACs.