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 |
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Pages (from-to) | 12943-12945 |
Number of pages | 3 |
Journal | Journal of Physical Chemistry C |
Volume | 113 |
Issue number | 30 |
DOIs | |
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