Abstract
The catalytic water formation reaction on Pt(111) was investigated by kinetic Monte Carlo simulations, where the interaction energy between reaction species and the high mobility of H2 O molecule was considered. Results obtained clearly reproduce the scanning tunneling microscopy images which show that the reaction proceeds via traveling the reaction fronts on the O-covered Pt(111) surface by creating H2 O islands backwards. The reaction front is a mixed layer of OH and H2 O with a (3×3) R30° structure. Coverage change during the reaction is also reproduced in which the reaction consists of three characteristic processes, as observed by the previous experiments. The simulation also revealed that the proton transfer from H2 O to OH plays an important role to propagate the water formation.
| Original language | English |
|---|---|
| Article number | 204704 |
| Journal | Journal of Chemical Physics |
| Volume | 122 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - 2005 May 22 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Water formation reaction on Pt(111) : Role of the proton transfer. / Nagasaka, Masanari; Kondoh, Hiroshi; Ohta, Toshiaki.
In: Journal of Chemical Physics, Vol. 122, No. 20, 204704, 22.05.2005.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Water formation reaction on Pt(111)
T2 - Role of the proton transfer
AU - Nagasaka, Masanari
AU - Kondoh, Hiroshi
AU - Ohta, Toshiaki
PY - 2005/5/22
Y1 - 2005/5/22
N2 - The catalytic water formation reaction on Pt(111) was investigated by kinetic Monte Carlo simulations, where the interaction energy between reaction species and the high mobility of H2 O molecule was considered. Results obtained clearly reproduce the scanning tunneling microscopy images which show that the reaction proceeds via traveling the reaction fronts on the O-covered Pt(111) surface by creating H2 O islands backwards. The reaction front is a mixed layer of OH and H2 O with a (3×3) R30° structure. Coverage change during the reaction is also reproduced in which the reaction consists of three characteristic processes, as observed by the previous experiments. The simulation also revealed that the proton transfer from H2 O to OH plays an important role to propagate the water formation.
AB - The catalytic water formation reaction on Pt(111) was investigated by kinetic Monte Carlo simulations, where the interaction energy between reaction species and the high mobility of H2 O molecule was considered. Results obtained clearly reproduce the scanning tunneling microscopy images which show that the reaction proceeds via traveling the reaction fronts on the O-covered Pt(111) surface by creating H2 O islands backwards. The reaction front is a mixed layer of OH and H2 O with a (3×3) R30° structure. Coverage change during the reaction is also reproduced in which the reaction consists of three characteristic processes, as observed by the previous experiments. The simulation also revealed that the proton transfer from H2 O to OH plays an important role to propagate the water formation.
UR - http://www.scopus.com/inward/record.url?scp=20944434985&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=20944434985&partnerID=8YFLogxK
U2 - 10.1063/1.1854621
DO - 10.1063/1.1854621
M3 - Article
AN - SCOPUS:20944434985
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 20
M1 - 204704
ER -