CO adsorption on a Au/Ni(111) surface alloy - a DFT study

Autor(en)

Konstantinos Termentzidis, Juergen Hafner

Abstrakt

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(en)

Computergestützte Materialphysik

Journal

Journal of Physics: Condensed Matter

Band

19

Anzahl der Seiten

7

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/19/24/246219

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/6d36152e-fd5f-44fe-b475-eeaac0a6aef8