Mechanism Elucidation of Dioxins Decomposition on an oxide catalysis using Ab-initio molecular orbiral calculation

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In this study, we have pursued the reaction mechanism elucidation of dioxin decomposition reaction on oxide-metal-catalyst using ab-initio molecular orbital calculation. At first, we have elucidated the reaction process of dioxin oxidation decomposition. Major pathways of dioxin decomposition are known as the following three pathways : (1)dissociation of chlorine atom. (2)dissociation of bridged oxide atom. (3)splitting of benzene-ring. In this research, we have focused our attention on the dissociation of bridged oxide atom. Specifically, we have chosen non-chlorinated-dibenzo-para-dioxin (NCDD) as a target molecular. Then, we have considered that some decomposition pathways would depend on difference in oxygen adsorption position on NCDD. We have revealed the interaction of dioxin with the surface of a catalyst. We have C16-benze as a target molecular and Cu6 as catalyst model. In this reaction, we have focused our attention on molecular adsorbing reaction on catalyst surface. As the result, we have acquired knowledge of correlation with the reaction mechanism on dioxin and the catalyst surface, and we have clarified the cluster size depend on reaction mechanism.