CO adsorption on a Au/Ni(111) surface alloy - a DFT study
- Author(s)
- Konstantinos Termentzidis, Juergen Hafner
- Abstract
The adsorption of CO on a Au/ Ni(111) surface alloy has been investigated using ab initio density-functional calculations. We show that, in contrast to a Au adatom on a Ni(111) surface, a Au impurity binds CO only very weakly. In addition, the impurity induces a reduction of the adsorption energies which is strictly localized to its immediate neighbourhood. The consequences for possible reaction scenarios are discussed.
- Organisation(s)
- Computational Materials Physics
- Journal
- Journal of Physics: Condensed Matter
- Volume
- 19
- No. of pages
- 7
- ISSN
- 0953-8984
- DOI
- https://doi.org/10.1088/0953-8984/19/24/246219
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/6d36152e-fd5f-44fe-b475-eeaac0a6aef8