Collect. Czech. Chem. Commun. 1989, 54, 566-571

Adsorption of carbon monoxide on the iridium fcc (112) surface: Topological study

Jiří Pancíř and Ivana Haslingerová

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8


A semi-empirical topological method was applied to a study of an Ir(112) surface as well as to both a nondissociative and dissociative chemisorption on this surface. In all cases studied an attachment of carbon to the surface is energetically more favorable than an attachment of oxygen. The preferential capture of the CO molecule on atop sites is remarkable. The capture on n-fold hollow positions as well as the dissociative chemisorption of carbon monoxide on the Ir(112) surface are energetically prohibited.