On the role of Pd Ensembles in selective H2O2 formation on PdAu alloys
- On the role of Pd Ensembles in selective H2O2 formation on PdAu alloys
- 함형철; 황경순; 한종희; 남석우; 임태훈
- H2O2 selective formation; PdAu catalysts; Pd ensemble; periodic density functional theory calculation
- Issue Date
- The journal of physical chemistry. C, Nanomaterials and Interfaces.
- VOL 113, NO 30, 12943-12945
- We present the role of Pd ensembles in the selective direct synthesis of H2O2 from H2 and O2 on a PdAu
alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H2O2
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 H2O2 formation on PdAu alloys compared to that on the
monometallic Pd and Au counterparts.
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