Regulating Electronic Structure of Single-Atom Catalysts toward Efficient Bifunctional Oxygen Electrocatalysis

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Electronic structure of single-atom catalysts (SACs) is crucial for bifunctional oxygen electrocatalysis.
• Tuning electronic structure to improve catalytic reactivity remains a significant challenge.

Purpose of the Study:

• To effectively regulate the electronic structure of SACs by introducing a heterogeneous metal.
• To enhance bifunctional oxygen electrocatalytic activity through optimized intermediate binding energies.

Main Methods:

• Computational theoretical calculations were employed to confirm the electronic structure modifications.
• Introduction of a heterogeneous metal to create direct bonding interactions with the active center atom.

Main Results:

• Partial charge transfer between metals optimizes binding energy of oxygen-containing intermediates.
• Uniform distribution of 3d orbitals enhances bifunctional oxygen electrocatalytic reactivity.
• The constructed catalyst demonstrates outstanding performance in oxygen reduction and hydrogen oxidation.

Conclusions:

• Heterogeneous metal introduction is a viable strategy for tuning SAC electronic structure.
• This approach significantly improves catalytic performance in energy storage systems.
• The strategy is general and expandable to other dual-metal catalyst systems.