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Deciphering Mechanism of Cocktail Effect in High-Entropy Alloy Catalysis.

Da Liu¹, Yongjie Deng¹, Xiaozhi Zhang¹

¹College of Smart Materials and Future Energy, State Key Laboratory of Coatings for Advanced Equipment, Fudan University, Shanghai, China.

Advanced Materials (Deerfield Beach, Fla.)

|April 1, 2026

Summary

High-entropy alloy (HEA) catalysts exhibit a "cocktail effect" for enhanced electrochemical reactions. Researchers decoupled this effect into lattice and coordination aspects, revealing how they optimize catalyst performance.

Keywords:

catalysis cocktail effect electronic modification high‐entropy alloys

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Area of Science:

Materials Science
Catalysis
Electrochemistry

Background:

High-entropy alloys (HEAs) show promise as catalysts due to synergistic effects.
The precise origin of the

Purpose of the Study:

To elucidate the origin of the cocktail effect in HEAs for HER catalysis.
To decouple the cocktail effect into lattice and coordination aspects.
To provide guidelines for designing high-performance HEA catalysts.

Main Methods:

Quantum theoretical calculations.
In situ spectra investigations.
Decoupling the cocktail effect into lattice and coordination aspects.

Main Results:

Lattice effect provides coarse modulation of 3d band structures.
Coordination effect offers fine-tuning of electronic structure via electron occupancy.
Synergistic effects in HEAs significantly enhance catalytic performance.

Conclusions:

The cocktail effect in HEAs arises from distinct lattice and coordination contributions.
Understanding these contributions enables rational design of advanced catalysts.
This work provides fundamental insights into HEA catalytic mechanisms.