Abstract
The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.
| Original language | English |
|---|---|
| Pages (from-to) | 86-91 |
| Number of pages | 6 |
| Journal | Applied Surface Science |
| Volume | 333 |
| DOIs | |
| Publication status | Published - Apr 1 2015 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films
Cite this
First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface. / Liu, Shixue; Ishimoto, Takayoshi; Koyama, Michihisa.
In: Applied Surface Science, Vol. 333, 01.04.2015, p. 86-91.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface
AU - Liu, Shixue
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
PY - 2015/4/1
Y1 - 2015/4/1
N2 - The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.
AB - The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.
UR - http://www.scopus.com/inward/record.url?scp=84930426170&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84930426170&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2015.01.238
DO - 10.1016/j.apsusc.2015.01.238
M3 - Article
AN - SCOPUS:84930426170
VL - 333
SP - 86
EP - 91
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
ER -