Effective CO oxidation on endohedral gold-cage nanoclusters

Yi Gao; Nan Shao; Satya Bulusu; X. C. Zeng

doi:10.1021/jp801262v

Effective CO oxidation on endohedral gold-cage nanoclusters

Yi Gao, Nan Shao, Satya Bulusu, X. C. Zeng

Chemistry

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63 Scopus citations

Abstract

Ab initio calculations are performed to study the CO oxidation on six endohedral gold-cage clusters (W@Au₁₂, Nb@Au₁₃, Zr@Au ₁₄, Sc@Au₁₅, Ca@Au₁₆, and Na@Au₁₇). The calculations suggest that three clusters (Nb@Au₁₃, Zr@Au ₁₄, and Sc@Au₁₅) can be very effective nanocatalysts. The reaction energy barriers are lower than those associated with either bare gold clusters or gold surfaces and are comparable to those associated with the support Au clusters. The effective CO oxidation can be attributed to the charge transfer from the dopant to the gold cage, the low coordination number for gold atoms on the cages, as well as the fluxionality of the cage.

Original language	English (US)
Pages (from-to)	8234-8238
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	112
Issue number	22
DOIs	https://doi.org/10.1021/jp801262v
State	Published - Jun 5 2008

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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abstract = "Ab initio calculations are performed to study the CO oxidation on six endohedral gold-cage clusters (W@Au12, Nb@Au13, Zr@Au 14, Sc@Au15, Ca@Au16, and Na@Au17). The calculations suggest that three clusters (Nb@Au13, Zr@Au 14, and Sc@Au15) can be very effective nanocatalysts. The reaction energy barriers are lower than those associated with either bare gold clusters or gold surfaces and are comparable to those associated with the support Au clusters. The effective CO oxidation can be attributed to the charge transfer from the dopant to the gold cage, the low coordination number for gold atoms on the cages, as well as the fluxionality of the cage.",

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AU - Gao, Yi

AU - Shao, Nan

AU - Bulusu, Satya

AU - Zeng, X. C.

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AB - Ab initio calculations are performed to study the CO oxidation on six endohedral gold-cage clusters (W@Au12, Nb@Au13, Zr@Au 14, Sc@Au15, Ca@Au16, and Na@Au17). The calculations suggest that three clusters (Nb@Au13, Zr@Au 14, and Sc@Au15) can be very effective nanocatalysts. The reaction energy barriers are lower than those associated with either bare gold clusters or gold surfaces and are comparable to those associated with the support Au clusters. The effective CO oxidation can be attributed to the charge transfer from the dopant to the gold cage, the low coordination number for gold atoms on the cages, as well as the fluxionality of the cage.

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Effective CO oxidation on endohedral gold-cage nanoclusters

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