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Catalytic Reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: A First-Principles Study

Abstract

The catalytic properties, to the reduction of SO$_2$ by CO, of the magic gold$-$platinum bimetallic clusters (Au$_4$Pt$_2$ and Au$_6$Pt) without or with preadsorbing CO molecules are firstly investigated by the density functional theory calculations. We find that the catalytic activities have improved effectively by preadsorption of CO to the catalysts, and the catalytic activities of Au$_6$Pt(CO)$_n$ is better than that of Au$_4$Pt$_2$(CO)$_n$ as more CO molecules are adsorbed to the catalysts. During the process of reaction, Au$_4$Pt$_2$(CO)$_n$ clusters always keep two$-$dimensional morphology except for $n$ = 5, and Au$_6$Pt(CO)$_n$ clusters are three$-$dimensional geometry except for $n$ = 0. The most stable adsorption site of SO$_2$ molecule on catalysts is the site of preadsorbing the next CO molecule on the corresponding catalysts. The largest activate energy ($E^{max}_{a}$) is related to the metal 5d (M$-$5d) band center, and the charge transfers ($C_t$) as well as the bond length ($R_b$) between COS and catalyst contribute to the desorption energy ($E_d$) of COS corporately. We propose Au$_6$Pt(CO)$_6$ is a cost-effective gold-platinum bimetallic catalyst in the reduction of SO$_2$ by CO.

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Publication details

The article was received on 14 Jul 2017, accepted on 05 Oct 2017 and first published on 09 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP04740A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Catalytic Reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: A First-Principles Study

    W. Xie, H. Zhu, S. Wei and D. Hua, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04740A

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