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

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

65 Citations (Scopus)

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. © 2008 American Chemical Society.

Original language	English
Pages (from-to)	8234-8238
Journal	The Journal of Physical Chemistry C
Volume	112
Issue number	22
DOIs	https://doi.org/10.1021/jp801262v
Publication status	Published - 5 Jun 2008
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Access Output

10.1021/jp801262v

Other Access Options

Check CityUHK Library

Permanent Link

Right click to copy link

Cite this

@article{6e606be0e2bb46ef802bb4cddcdbeab4,

title = "Effective CO oxidation on endohedral gold-cage nanoclusters",

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. {\textcopyright} 2008 American Chemical Society.",

author = "Yi Gao and Nan Shao and Satya Bulusu and Zeng, {X. C.}",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2008",

month = jun,

day = "5",

doi = "10.1021/jp801262v",

language = "English",

volume = "112",

pages = "8234--8238",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "22",

}

TY - JOUR

T1 - Effective CO oxidation on endohedral gold-cage nanoclusters

AU - Gao, Yi

AU - Shao, Nan

AU - Bulusu, Satya

AU - Zeng, X. C.

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2008/6/5

Y1 - 2008/6/5

N2 - 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. © 2008 American Chemical Society.

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. © 2008 American Chemical Society.

UR - http://www.scopus.com/inward/record.url?scp=46049094501&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-46049094501&origin=recordpage

U2 - 10.1021/jp801262v

DO - 10.1021/jp801262v

M3 - RGC 21 - Publication in refereed journal

SN - 1932-7447

VL - 112

SP - 8234

EP - 8238

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 22

ER -

Effective CO oxidation on endohedral gold-cage nanoclusters

Abstract

Bibliographical note

Access Output

Other Access Options

Permanent Link

Other Files and Links

Fingerprint

Cite this