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

## TL;DR

This review explains how to design better single-atom catalysts for oxygen evolution by understanding metal-support interactions and adsorption energy.

## Contribution

Introduces a 'structure–adsorption' framework to guide SAC design through coordination engineering and MSI tuning.

## Key findings

- Optimal OER activity results from balancing orbital hybridization and electrostatic effects.
- Coordination engineering, such as spin configuration and atomic distance, can tune metal–support interactions.
- Structure–activity relationships are clarified for next-generation SACs in sustainable energy conversion.

## Abstract

Single-atom catalysts (SACs) offer exceptional potential for the oxygen evolution reaction (OER), yet their practical application is hindered by an incomplete understanding of structure–activity relationships at the atomic scale. Traditional descriptors fail to fully explain the adsorption behavior of key oxygen intermediates, creating a fundamental gap in catalyst design. This review addresses this limitation by introducing a “structure–adsorption” framework that clarifies how metal–support interactions (MSIs) can be tuned through coordination engineering, such as spin configuration, axial coordination, and atomic distance. Our analysis demonstrates that optimal OER activity arises from a balance between orbital hybridization and electrostatic effects, providing clear design principles for next-generation SACs aimed at sustainable energy conversion.

This review systematically summarizes the recent advances in design and synthesis methods of SACs for the OER, further discusses how the metal–support interaction promotes the OER activity, and elucidates their structure–activity correlation.