Theoretical design principles of Single-Atom Alloys Catalysts for CO Preferential Oxidation from High-Throughput First-Principles Microkinetics

Key Points

• The research aims to design and evaluate single atom alloy catalysts for carbon monoxide preferential oxidation.
• High-throughput screening of various single atom alloy catalysts.
• First-principles microkinetics calculations to assess catalytic performance.
• Identification of site synergistic effects in catalyst activity.
• Certain single atom alloys show enhanced catalytic activity for CO oxidation.
• Performance varies significantly based on alloy composition and design.
• Theoretical insights suggest optimal configurations for maximizing efficiency.

Abstract