A rational catalyst design of CO oxidation using the bonding contribution equation

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• Rational design of heterogeneous catalysts is crucial for chemical processes.
• Predicting catalyst performance based on surface structure remains a challenge.

Purpose of the Study:

• To introduce and validate the bonding contribution equation for rational catalyst design.
• To demonstrate the equation's utility in efficiently designing high-activity catalysts.

Main Methods:

• Utilized the bonding contribution equation, a quantitative relationship between surface structure and adsorption energy.
• Performed density functional theory (DFT) calculations to verify catalyst performance.

Main Results:

• Successfully designed dozens of heterogeneous catalysts.
• DFT calculations confirmed excellent catalytic activities for the designed catalysts.

Conclusions:

• The bonding contribution equation provides a powerful tool for rational heterogeneous catalyst design.
• This method significantly enhances the efficiency of developing active catalysts.