Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters

Publication: Research - peer-reviewJournal article – Annual report year: 2012

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We present density functional theory calculations on the direct synthesis of H2O2 from H-2 and O-2 over an Au-12 corner model of a gold nanoparticle. We first show a simple route for the direct formation of H2O2 over a gold nanocatalyst, by studying the energetics of 20 possible elementary reactions involved in the oxidation of H-2 by O-2. The unwanted side reaction to H2O is also considered. Next we evaluate the degree of catalyst control and address the factors controlling the activity and the selectivity. By combining well-known energy scaling relations with microkinetic modeling, we show that the rate of H2O2 and H2O formation can be determined from a single descriptor, namely, the binding energy of oxygen (E-O). Our model predicts the search direction starting from an Au-12 nanocluster for an optimal catalyst in terms of activity and selectivity for direct H2O2 synthesis. Taking also stability considerations into account, we find that binary Au-Pd and Au-Ag alloys are most suited for this reaction.
Original languageEnglish
JournalTopics in Catalysis
Publication date2012
Volume55
Issue5-6
Pages336-344
ISSN1022-5528
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 5

Keywords

  • Heterogeneous catalysis, Au, Pd, Ag, H2O2 synthesis, Nanocatalysis, Degree of catalyst control, Selectivity, DFT
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