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 |
|---|---|
| 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 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials
- Surfaces, Coatings and Films
- Energy(all)
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On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys. / Hyung, Chul Ham; Gyeong, S. Hwang; Han, Jonghee; Nam, SukWoo; Tae, Hoon Lim.
In: Journal of Physical Chemistry C, Vol. 113, No. 30, 30.07.2009, p. 12943-12945.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - On the role of Pd ensembles in selective H 2O 2 formation on PdAu alloys
AU - Hyung, Chul Ham
AU - Gyeong, S. Hwang
AU - Han, Jonghee
AU - Nam, SukWoo
AU - Tae, Hoon Lim
PY - 2009/7/30
Y1 - 2009/7/30
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=68349093917&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=68349093917&partnerID=8YFLogxK
U2 - 10.1021/jp9043545
DO - 10.1021/jp9043545
M3 - Article
AN - SCOPUS:68349093917
VL - 113
SP - 12943
EP - 12945
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 30
ER -