Atomic understanding of the strain-induced electrocatalysis from DFT calculation: progress and perspective

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Catalyst activity is crucial for reaction rates.
• Strain engineering is a key method to enhance electrocatalytic performance.
• Alloys and core-shell structures allow property modulation via strain.

Purpose of the Study:

• To review theoretical simulation methodologies for strain effects in electrocatalysis.
• To elucidate the strain-adsorption-reaction mechanism using density functional theory (DFT).
• To provide insights into designing effective catalysts through simulated strain.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Analysis of strain classification and application.
• Review of simulation studies on hydrogen evolution, oxygen evolution, and oxygen reduction reactions.

Main Results:

• Strain significantly impacts electrocatalytic activity.
• DFT provides a mechanistic understanding of strain-adsorption-reaction relationships.
• Simulation methods effectively predict strain-tuned catalyst performance.

Conclusions:

• Theoretical simulations are vital for predicting and designing catalysts with enhanced strain effects.
• Understanding strain mechanisms is key to optimizing electrocatalytic reactions.
• Future catalyst design can leverage simulated strain for improved efficiency.