Mechanisms for Catalytic CO Oxidation on SiAun (n = 1–5) Cluster

• Published in: Molecules (Basel, Switzerland) Vol. 28; no. 4; p. 1917
• Main Authors: Zhang, Yang, Ren, Dasen
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 17.02.2023; MDPI
• Subjects: Adsorption; Atoms & subatomic particles; AuSi; Carbon monoxide; Catalysis; Catalytic activity; Catalytic oxidation; Density functional theory; DFT; Energy; Gold; Intermediates; Investigations; Oxidation; Particle size
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules28041917

Significant progress has been made in understanding the reactivity and catalytic activity of gas-phase and loaded gold clusters for CO oxidation. However, little research has focused on mixed silicon/gold clusters (SiAun) for CO oxidation. In the present work, we performed density function theory (DFT) calculations for a SiAun (n = 1–5) cluster at the CAM-B3LYP/aug-cc-pVDZ-PP level and investigated the effects on the reactivity and catalytic activity of the SiAun cluster for CO oxidation. The calculated results show that the effect is very low for the activation barriers for the formation of OOCO intermediates on SiAu clusters, SiAu3 clusters, and SiAu5 clusters in the catalytic oxidation of CO and the activation energy barriers for the formation of OCO intermediates on OSiAu3, OSiAu4, and OSiAu5. Our calculations show that, compared with the conventional small Au cluster, the incorporation of Si enhances the catalytic performance towards CO oxidation.