Abstract
Quantum chemistry calculation have been applied to estimate the catalytic activity of new oxidative decomposition catalysts for Dioxins. In order to select the screening index, it was investigated that the correlation of DFT calculation results of some properties of simple molecular models for some metal oxide catalysts and experimental results of catalytic activity for them. The binding energy between a metal atom and an oxygen atom of the models was found to be the most suitable to estimate the catalytic activity of the metal oxides for oxidation of Dioxins.
