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Catalysts 2017, 7(6), 191; doi:10.3390/catal7060191

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
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)
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Abstract

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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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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