Density Functional Calculations on CO Attached to PtnRU(10-n) (n = 6-10) Clusters

R. C. Binning; Meng Sheng Liao; Carlos R. Cabrera; Yasuyuki Ishikawa; Hakim Iddir; Renxuan Liu; E. S. Smotkin; Antonio J. Aldykiewicz; Deborah J. Myers

doi:10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E

Density Functional Calculations on CO Attached to Pt_nRU_(10-n) (n = 6-10) Clusters

R. C. Binning, Meng Sheng Liao, Carlos R. Cabrera, Yasuyuki Ishikawa, Hakim Iddir, Renxuan Liu, E. S. Smotkin, Antonio J. Aldykiewicz, Deborah J. Myers

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

B3LYP and SCF-Xα calculations have been performed on Pt_nRu_(10-n)CO (n = 6-10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt - C and C - O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt - C frequency more than the C - O. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.

Original language	English
Pages (from-to)	589-598
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	77
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E
State	Published - Mar 15 2000
Externally published	Yes

Keywords

Chemisorption
Density functional calculations
Platinum
Ruthenium

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10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E

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title = "Density Functional Calculations on CO Attached to PtnRU(10-n) (n = 6-10) Clusters",

abstract = "B3LYP and SCF-Xα calculations have been performed on PtnRu(10-n)CO (n = 6-10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt - C and C - O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt - C frequency more than the C - O. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.",

keywords = "Chemisorption, Density functional calculations, Platinum, Ruthenium",

author = "Binning, {R. C.} and Liao, {Meng Sheng} and Cabrera, {Carlos R.} and Yasuyuki Ishikawa and Hakim Iddir and Renxuan Liu and Smotkin, {E. S.} and Aldykiewicz, {Antonio J.} and Myers, {Deborah J.}",

year = "2000",

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T1 - Density Functional Calculations on CO Attached to PtnRU(10-n) (n = 6-10) Clusters

AU - Binning, R. C.

AU - Liao, Meng Sheng

AU - Cabrera, Carlos R.

AU - Ishikawa, Yasuyuki

AU - Iddir, Hakim

AU - Liu, Renxuan

AU - Smotkin, E. S.

AU - Aldykiewicz, Antonio J.

AU - Myers, Deborah J.

PY - 2000/3/15

Y1 - 2000/3/15

N2 - B3LYP and SCF-Xα calculations have been performed on PtnRu(10-n)CO (n = 6-10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt - C and C - O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt - C frequency more than the C - O. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.

AB - B3LYP and SCF-Xα calculations have been performed on PtnRu(10-n)CO (n = 6-10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt - C and C - O stretching frequencies have been calculated for each cluster. Ru does affect the electronic structure of the clusters, the calculated adsorption energies, and frequencies, the Pt - C frequency more than the C - O. The donation-backbonding mechanism that accompanies the shift in CO stretching frequency that occurs when CO adsorbs on platinum does not explain the differences in frequency shift observed in CO on various Pt/Ru surfaces.

KW - Chemisorption

KW - Density functional calculations

KW - Platinum

KW - Ruthenium

UR - http://www.scopus.com/inward/record.url?scp=0000076720&partnerID=8YFLogxK

U2 - 10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E

DO - 10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E

M3 - Article

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SN - 0020-7608

VL - 77

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EP - 598

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

Density Functional Calculations on CO Attached to Pt_nRU_(10-n) (n = 6-10) Clusters

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Keywords

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