Controlled Modification of Axial Coordination for Transition-Metal Single-Atom Electrocatalyst

Area of Science:

• Catalysis and Materials Science
• Nanotechnology
• Surface Chemistry

Background:

• Single-atom catalysts (SACs) are pivotal in electrocatalysis, photocatalysis, and enzymatic catalysis.
• Advances in nanomaterial synthesis, characterization, and computational modeling enable SAC development.
• Tuning the coordination environment and electronic properties of SACs is crucial for optimizing performance.

Purpose of the Study:

• To summarize recent experimental and computational advancements in tuning the axial coordination of SACs.
• To review the impact of axial coordination on the electrocatalytic performance of SACs.
• To provide perspectives on the future design, synthesis, and in-situ detection of axially coordinated SACs.

Main Methods:

• Experimental synthesis and characterization of SACs with tailored axial coordination.
• Computational modeling and theoretical calculations to understand structure-property relationships.
• Review of literature on SACs with various axial coordinating species (atoms, functional groups, macrocycles).

Main Results:

• Demonstration of various atoms, functional groups, and macrocycles as effective axial coordinating species for SACs.
• Correlation between specific axial coordination configurations and enhanced electrocatalytic activity and selectivity.
• Insights into the electronic modulation of the central metal atom by axial ligands.

Conclusions:

• Axial coordination is a powerful strategy for fine-tuning SAC properties.
• Precise control over axial coordination is key to achieving high-performance SACs.
• Future research should focus on advanced in-situ characterization and rational design of axially coordinated SACs.