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Mechanisms for Catalytic CO Oxidation on SiAu_n (n = 1-5) Cluster.

ABSTRACT: 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 (SiAu_n) for CO oxidation. In the present work, we performed density function theory (DFT) calculations for a SiAu_n (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 SiAu_n 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.

SUBMITTER: Zhang Y

PROVIDER: S-EPMC9962203 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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

Zhang Yang Y Ren Dasen D

Molecules (Basel, Switzerland) 20230217 4

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 SiAu ...[more]

PMID: 36838905

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