This title appears in the Scientific Report :
2004
Please use the identifier:
http://hdl.handle.net/2128/2876 in citations.
Please use the identifier: http://hdl.handle.net/2128/2212 in citations.
Please use the identifier: http://dx.doi.org/10.1039/b407669a in citations.
Density functional theory study if the oxidation of CO by OH on Au(110) and Pt(111) surfaces
Density functional theory study if the oxidation of CO by OH on Au(110) and Pt(111) surfaces
Results of a periodic density-functional theory study of the adsorption of carbon monoxide ( CO), hydroxyl ( OH), and carboxyhydroxyl (COOH) on Au(110) and Pt(111) surfaces are presented, including their binding energetics, binding geometry, and vibrational characteristics. The reaction pathway and...
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Personal Name(s): | Shubina, T. |
---|---|
Hartnig, C. / Koper, M. T. M. | |
Contributing Institute: |
Energieverfahrenstechnik; IWV-3 |
Published in: | Physical Chemistry Chemical Physics, 6 (2004) 16, S. 4215 - 4221 |
Imprint: |
Cambridge
RSC Publ.
2004
|
Physical Description: |
4215 - 4221 |
DOI: |
10.1039/b407669a |
Document Type: |
Journal Article |
Research Program: |
Brennstoffzelle |
Series Title: |
Physical Chemistry Chemical Physics
6 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/2212 in citations.
Please use the identifier: http://dx.doi.org/10.1039/b407669a in citations.
Results of a periodic density-functional theory study of the adsorption of carbon monoxide ( CO), hydroxyl ( OH), and carboxyhydroxyl (COOH) on Au(110) and Pt(111) surfaces are presented, including their binding energetics, binding geometry, and vibrational characteristics. The reaction pathway and activation barrier for COOH formation from CO and OH on both surfaces are also computed and compared. The relationship between our findings and previous experimental and theoretical results are discussed, particularly in connection with the striking CO electro-oxidation capability of (single-crystal) gold electrodes. |