Collect. Czech. Chem. Commun. 1988, 53, 2064-2072

Quantum chemical topological study of interaction of carbon monoxide on the Pd (112) surface

Jiří Pancíř, Ivana Haslingerová and Petr Nachtigall

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


Interaction of carbon monoxide with a stepped (112) Pd surface has been studied by a quantum chemical topological method. The adsorption of CO takes place preferentially in 5-fold hollow bound configurations i.e. on sites associated with steps. In all cases studied the bonding of CO molecule by carbon is energetically more favorable than that by oxygen. The dissociation of CO between neighbor 5-fold hollow positions can take place but is energetically less favorable than the nondissociative chemisorption on the same positions.