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

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43 Citations (Scopus)


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
Issue number30
Publication statusPublished - 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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