Theoretical study of the direct synthesis of H2O2 on Pd and Pd/Au surfaces

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114 Citations (Scopus)


The direct synthesis of hydrogen peroxide on Pd and Pd/Au catalysts was investigated with first-principle DFT methods for periodic two-dimensional surfaces. A two-step reaction mechanism was proposed starting from a superoxo precursor state of the dioxygen molecule on Pd surface and its subsequent reaction with two hydrogen atoms situated over neighboring 3-fold positions. A competitive reaction of dioxygen dissociation leading to the nonselective formation of water was found. We have shown that the presence of surface gold atoms blocks this dissociation and increases the selectivity toward the main product, H2O2, which explains the experimentally reported data.

Original languageEnglish
Pages (from-to)19501-19505
Number of pages5
JournalJournal of Physical Chemistry C
Issue number49
Publication statusPublished - Dec 11 2008

All Science Journal Classification (ASJC) codes

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


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