On the role of Pd Ensembles in selective H2O2 formation on PdAu alloys

Title
On the role of Pd Ensembles in selective H2O2 formation on PdAu alloys
Authors
함형철황경순한종희남석우임태훈
Keywords
H2O2 selective formation; PdAu catalysts; Pd ensemble; periodic density functional theory calculation
Issue Date
2009-07
Publisher
The journal of physical chemistry. C, Nanomaterials and Interfaces.
Citation
VOL 113, NO 30, 12943-12945
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/35942
ISSN
1932-7447
Appears in Collections:
KIST Publication > Article
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