A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Copper-based alloy nanoclusters (NCs) are promising for catalytic applications.
• Understanding reaction mechanisms is crucial for catalyst design.
• CeO2(111) is a widely studied support material for metal catalysts.

Purpose of the Study:

• To investigate the bi-functional nature of Cu-based alloy NCs on CeO2(111) for CO oxidation.
• To compare reaction pathways on Cu3Pt7 and Cu3Rh7 alloys.
• To establish a design principle for bimetallic catalysts based on a Brønsted-Evans-Polanyi relationship.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Investigated CO oxidation reaction pathways, including associative (OCOO) and dissociative mechanisms.
• Analyzed catalytic performance of Cu3Pt7 and Cu3Rh7 nanoclusters supported on CeO2(111).

Main Results:

• Cu3Pt7 catalyzes CO oxidation via O2 dissociation.
• Cu3Rh7 favors the OCOO mechanism for CO oxidation.
• A Brønsted-Evans-Polanyi relationship governs bi-functional CO oxidation on these alloys.

Conclusions:

• The reaction mechanism for CO oxidation is dependent on the specific alloy composition.
• The identified Brønsted-Evans-Polanyi relationship can guide the rational design of bimetallic catalysts.
• These findings contribute to the development of more efficient catalysts for CO oxidation.