Cluster quantum chemical study of the interaction between a carbon monoxide molecule and a zinc oxide surface

This paper gives the results of quantum chemical MINDO/3 calculations of carbon monoxide adsorption on the ZnO polar (0001) surface. The energetically most favorable one-center adsorption of carbon monoxide on the ZnO (0001) surface occurs by the electron density transfer from the lone electron pair of CO carbon to the vacant orbital of the Zn _3C ²⁺ cation. The calculated heat of CO adsorption, dependent on the type of covering, and the stretching frequency υ_CO are in good agreement with the available experimental data. Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Ruhr University, Bochum, Germany. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 1, pp. 12–16, January–February, 1994. Translated by L. Smolina