On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys

Chul Ham Hyung; S. Hwang Gyeong; Han Jonghee; Woo Nam Suk; Hoon Lim Tae

doi:10.1021/jp9043545

On the role of Pd ensembles in selective H ₂O ₂ formation on PdAu alloys

Chul Ham Hyung, S. Hwang Gyeong, Han Jonghee, Woo Nam Suk, Hoon Lim Tae

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

53 Citations (Scopus)

Abstract

We present the role of Pd ensembles in the selective direct synthesis of H ₂O ₂ from H ₂ and O ₂on a PdAu alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H ₂O ₂ formation is strongly affected by the spatial arrangement of Pd and Au surface atoms. In particular, Pd monomers surrounded by less active Au atoms that suppress O-O bond scission are primarily responsible for the significantly enhanced selectivity toward H ₂O ₂ formation on PdAu alloys compared to that on the monometallic Pd and Au counterparts.

Original language	English
Pages (from-to)	12943-12945
Number of pages	3
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	30
DOIs	https://doi.org/10.1021/jp9043545
Publication status	Published - 2009 Jul 30

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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abstract = "We present the role of Pd ensembles in the selective direct synthesis of H 2O 2 from H 2 and O 2on a PdAu alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H 2O 2 formation is strongly affected by the spatial arrangement of Pd and Au surface atoms. In particular, Pd monomers surrounded by less active Au atoms that suppress O-O bond scission are primarily responsible for the significantly enhanced selectivity toward H 2O 2 formation on PdAu alloys compared to that on the monometallic Pd and Au counterparts.",

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AU - Hyung, Chul Ham

AU - Gyeong, S. Hwang

AU - Jonghee, Han

AU - Suk, Woo Nam

AU - Tae, Hoon Lim

PY - 2009/7/30

Y1 - 2009/7/30

N2 - We present the role of Pd ensembles in the selective direct synthesis of H 2O 2 from H 2 and O 2on a PdAu alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H 2O 2 formation is strongly affected by the spatial arrangement of Pd and Au surface atoms. In particular, Pd monomers surrounded by less active Au atoms that suppress O-O bond scission are primarily responsible for the significantly enhanced selectivity toward H 2O 2 formation on PdAu alloys compared to that on the monometallic Pd and Au counterparts.

AB - We present the role of Pd ensembles in the selective direct synthesis of H 2O 2 from H 2 and O 2on a PdAu alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H 2O 2 formation is strongly affected by the spatial arrangement of Pd and Au surface atoms. In particular, Pd monomers surrounded by less active Au atoms that suppress O-O bond scission are primarily responsible for the significantly enhanced selectivity toward H 2O 2 formation on PdAu alloys compared to that on the monometallic Pd and Au counterparts.

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U2 - 10.1021/jp9043545

DO - 10.1021/jp9043545

M3 - Article

AN - SCOPUS:68349093917

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 30

ER -

On the role of Pd ensembles in selective H ₂O ₂ formation on PdAu alloys

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