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 υCO are in good agreement with the available experimental data.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry