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

42 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

Access to Document

10.1021/jp9043545

Cite this

@article{24207b65c89d48f789e612e70fee361e,

title = "On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys",

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.",

author = "Hyung, {Chul Ham} and Gyeong, {S. Hwang} and Han Jonghee and Suk, {Woo Nam} and Tae, {Hoon Lim}",

year = "2009",

month = jul,

day = "30",

doi = "10.1021/jp9043545",

language = "English",

volume = "113",

pages = "12943--12945",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "30",

}

TY - JOUR

T1 - On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys

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.

UR - http://www.scopus.com/inward/record.url?scp=68349093917&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=68349093917&partnerID=8YFLogxK

U2 - 10.1021/jp9043545

DO - 10.1021/jp9043545

M3 - Article

AN - SCOPUS:68349093917

VL - 113

SP - 12943

EP - 12945

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this