A Universal Descriptor for Complicated Interfacial Effects on Electrochemical Reduction Reactions

Area of Science:

• Materials Science
• Catalysis
• Electrochemistry

Background:

• Supported catalysts show promise, but designing them for high activity and selectivity is challenging due to complex interfacial effects.
• Dual-atom catalysts supported on two-dimensional materials (DACs@2D) offer a new platform for catalyst development.

Purpose of the Study:

• To propose a simple and universal descriptor for evaluating interfacial effects in DACs@2D.
• To predict the activity and selectivity of DACs@2D for electrochemical reduction reactions.

Main Methods:

• Developed a descriptor based on inherent atomic properties: electronegativity, electron type, and number.
• Applied the descriptor to analyze interfacial effects in DACs@2D for CO2, O2, and N2 reduction reactions.
• Validated predictions against experimental and computational data.

Main Results:

• The descriptor successfully elucidated activity and selectivity trends for CO2 reduction, aligning with experimental data.
• Predicted novel catalysts like CuCr/g-C3N4 for CH4 and CuSn/N-BN for HCOOH with superior performance.
• Extended descriptor application to O2 and N2 reduction reactions with high accuracy.

Conclusions:

• The proposed descriptor provides a feasible principle for rational design of advanced electrocatalysts.
• This work establishes a universal descriptor based on inherent atomic properties for DACs@2D.
• The findings facilitate the development of efficient catalysts for various electrochemical reduction processes.