First-principles investigation of ZnO sodalite-like cage binding onto TiO2 (001) surface and its ability for CO oxidation to CO2

Pipornpong W; Ruangpornvisuti V

Journal of Materials Science, Vol.49, No.21, 7620-7624, 2014

DOI10.1007/s10853-014-8470-2 Export Citation

First-principles investigation of ZnO sodalite-like cage binding onto TiO2 (001) surface and its ability for CO oxidation to CO2

Pipornpong W, Ruangpornvisuti V

The binding of ZnO sodalite-like cage (ZnOSL) onto the anatase TiO2 (001) surface to form ZnOSL/TiO2 composite was investigated using the periodic DFT-B3LYP method. The strong binding for the ZnOSL onto TiO2 (001) surface to form ZnOSL/TiO2 composite was found, the binding energy of which is -70.78 kcal/mol. The reaction mechanism of the oxidation of carbon monoxide by oxygen to form carbon dioxide gas over the ZnOSL/TiO2 composite was investigated. The reaction energies for all reaction steps are reported.