Designing single-atom catalysts: bridging metal-support interaction and adsorption energy optimization

Area of Science:

• Catalysis
• Materials Science
• Electrochemistry

Background:

• Single-atom catalysts (SACs) are promising for the oxygen evolution reaction (OER).
• Current understanding of SAC structure-activity relationships at the atomic scale is incomplete.
• Traditional descriptors inadequately explain oxygen intermediate adsorption, hindering catalyst design.

Purpose of the Study:

• To introduce a "structure-adsorption" framework for designing SACs.
• To clarify how metal-support interactions (MSIs) influence OER activity.
• To provide design principles for efficient SACs.

Main Methods:

• Review of existing literature on SACs for OER.
• Analysis of coordination engineering strategies (spin configuration, axial coordination, atomic distance).
• Evaluation of the interplay between orbital hybridization and electrostatic effects.

Main Results:

• Metal-support interactions (MSIs) can be tuned via coordination engineering.
• Optimal OER activity depends on a balance between orbital hybridization and electrostatic effects.
• The "structure-adsorption" framework elucidates structure-activity relationships.

Conclusions:

• The "structure-adsorption" framework provides clear design principles for SACs.
• Tuning MSIs through coordination engineering is key to enhancing OER performance.
• This approach facilitates the development of next-generation SACs for sustainable energy conversion.