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

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

Research output: Contribution to journalArticle

33 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 languageEnglish
Pages (from-to)12943-12945
Number of pages3
JournalJournal of Physical Chemistry C
Volume113
Issue number30
DOIs
Publication statusPublished - 2009 Jul 30
Externally publishedYes

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Atoms
Density functional theory
atoms
cleavage
monomers
Monomers
selectivity
density functional theory
synthesis

ASJC Scopus subject areas

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

Cite this

On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys. / Hyung, Chul Ham; Gyeong, S. Hwang; Han, Jonghee; Nam, SukWoo; Tae, Hoon Lim.

In: Journal of Physical Chemistry C, Vol. 113, No. 30, 30.07.2009, p. 12943-12945.

Research output: Contribution to journalArticle

Hyung, Chul Ham ; Gyeong, S. Hwang ; Han, Jonghee ; Nam, SukWoo ; Tae, Hoon Lim. / On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys. In: Journal of Physical Chemistry C. 2009 ; Vol. 113, No. 30. pp. 12943-12945.
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