CO Adsorption on the AunS(n=1~6) Clusters: The First-Principles Study
2011 ◽
Vol 341-342
◽
pp. 42-47
Keyword(s):
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.
2021 ◽
2016 ◽
Vol 30
(25)
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pp. 1650176
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2012 ◽
Vol 433-440
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pp. 306-312
2013 ◽
Vol 27
(30)
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pp. 1350222
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2010 ◽
Vol 21
(01)
◽
pp. 97-106
2012 ◽
Vol 217-219
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pp. 1811-1814