Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study

Hui Lung Chen; Chia Hao Su; Hsin Tsung Chen

doi:10.1016/j.cplett.2012.03.093

Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study

Hui Lung Chen
, Chia Hao Su
, Hsin Tsung Chen^*

^*Corresponding author for this work

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

35 Scopus citations

Abstract

We applied density-functional theory to investigate the CO oxidation catalyzed by the Au₃₈, Au₃₂/Pd₆, Pd ₃₂/Au₆ and Pd₃₈ nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.

Original language	English
Pages (from-to)	100-103
Number of pages	4
Journal	Chemical Physics Letters
Volume	536
DOIs	https://doi.org/10.1016/j.cplett.2012.03.093
State	Published - 2012
Externally published	Yes

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title = "Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study",

abstract = "We applied density-functional theory to investigate the CO oxidation catalyzed by the Au38, Au32/Pd6, Pd 32/Au6 and Pd38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.",

author = "Chen, \{Hui Lung\} and Su, \{Chia Hao\} and Chen, \{Hsin Tsung\}",

year = "2012",

doi = "10.1016/j.cplett.2012.03.093",

language = "英语",

volume = "536",

pages = "100--103",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Catalytic CO oxidation by Au-Pd core-shell nanoparticles

T2 - A first-principles study

AU - Chen, Hui Lung

AU - Su, Chia Hao

AU - Chen, Hsin Tsung

PY - 2012

Y1 - 2012

N2 - We applied density-functional theory to investigate the CO oxidation catalyzed by the Au38, Au32/Pd6, Pd 32/Au6 and Pd38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.

AB - We applied density-functional theory to investigate the CO oxidation catalyzed by the Au38, Au32/Pd6, Pd 32/Au6 and Pd38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O-O bond of -OOCO- intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(111) and Au(321) surfaces, the [Pd](Au) and/or [Au](Pd) core-shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.

UR - https://www.scopus.com/pages/publications/84861576995

U2 - 10.1016/j.cplett.2012.03.093

DO - 10.1016/j.cplett.2012.03.093

M3 - 文章

AN - SCOPUS:84861576995

SN - 0009-2614

VL - 536

SP - 100

EP - 103

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study

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