CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study

Abstract:

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Density functional theory (DFT) calculations are performed to investigate CO bonded on the AunS (n=1~6) bimetallic clusters. It is found that the adsorption energies of CO on the AunS(n=1~6) clusters are greater than those on the pure Au clusters of corresponding sizes. This means that doped S atom can enhance CO adsorption on the Au clusters. Furthermore, through the Mulliken population analysis, we can see that charges transfer from the Au clusters to S atom, while charges donate to the Au clusters from the CO in CO/AunS sytem.

Info:

Periodical:

Advanced Materials Research (Volumes 341-342)

Edited by:

Liu Guiping

Pages:

42-47

DOI:

10.4028/www.scientific.net/AMR.341-342.42

Citation:

S. L. Chi et al., "CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study", Advanced Materials Research, Vols. 341-342, pp. 42-47, 2012

Online since:

September 2011

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Price:

$35.00

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