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Open AccessArticle

A Theoretical Insight into Enhanced Catalytic Activity of Au by Multiple Twin Nanoparticles

1
Graduate School of Engineering, Nagoya University, Nagoya, Aichi 464-8603, Japan
2
ESICB, Kyoto University, Katsura, Kyoto 615-8520, Japan
*
Author to whom correspondence should be addressed.
Academic Editor: José R. B. Gomes
Catalysts 2017, 7(6), 191; https://doi.org/10.3390/catal7060191
Received: 15 May 2017 / Revised: 16 June 2017 / Accepted: 16 June 2017 / Published: 19 June 2017
(This article belongs to the Special Issue Computational Methods and Their Application in Catalysis)
Recently, it has been reported that the morphology of Au nanoparticles (NPs) affects the catalytic activity of CO oxidation; twin crystal NPs show higher activity for CO oxidation than single-crystal NPs. In this study, density functional calculations have been carried out to investigate the morphology effect of Au NPs using CO as a probe molecule. In the case of Au NPs with a size of more than 2 nm, CO adsorption energy on the Au NPs is mainly determined by a coordination number (CN) of adsorption sites. CO binding to a multiple twin NP with a size of about 1 nm is stronger than that on a single-crystal NP with the same size. A simple CN explanation cannot be applied to the enhancement of CO binding to the small multiple twin NP. This enhancement is related to a deformation of the NP structure before and after CO adsorption. It is suggested that the multiple twin NP with a size of less than 1 nm, which shows the deformation upon CO adsorption, contributes to the higher activity for CO oxidation. View Full-Text
Keywords: Au nanoparticles; twin; CO oxidation; density functional theory Au nanoparticles; twin; CO oxidation; density functional theory
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MDPI and ACS Style

Sawabe, K.; Koketsu, T.; Ohyama, J.; Satsuma, A. A Theoretical Insight into Enhanced Catalytic Activity of Au by Multiple Twin Nanoparticles. Catalysts 2017, 7, 191.

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