Mechanisms for Catalytic CO Oxidation on SiAun (n = 1–5) Cluster
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 (D...
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Published in | Molecules (Basel, Switzerland) Vol. 28; no. 4; p. 1917 |
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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 (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. |
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AbstractList | 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. 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.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. 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, SiAu 3 clusters, and SiAu 5 clusters in the catalytic oxidation of CO and the activation energy barriers for the formation of OCO intermediates on OSiAu 3 , OSiAu 4 , and OSiAu 5 . Our calculations show that, compared with the conventional small Au cluster, the incorporation of Si enhances the catalytic performance towards CO oxidation. |
Author | Ren, Dasen Zhang, Yang |
AuthorAffiliation | College of Chemical Engineering, Guizhou Minzu University, Guiyang 550025, China |
AuthorAffiliation_xml | – name: College of Chemical Engineering, Guizhou Minzu University, Guiyang 550025, China |
Author_xml | – sequence: 1 givenname: Yang surname: Zhang fullname: Zhang, Yang – sequence: 2 givenname: Dasen surname: Ren fullname: Ren, Dasen |
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SubjectTerms | Adsorption Atoms & subatomic particles AuSi Carbon monoxide Catalysis Catalytic activity Catalytic oxidation Density functional theory DFT Energy Gold Intermediates Investigations Oxidation Particle size |
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Title | Mechanisms for Catalytic CO Oxidation on SiAun (n = 1–5) Cluster |
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