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

在本研究中，我们利用ab-initio分子轨道计算对二恶英在氧化物-金属-催化剂上的分解反应机理进行了阐述。首先阐述了二恶英氧化分解的反应过程。二恶英分解的主要途径有以下三种途径：(1)氯原子解离。(2)桥接氧化物原子解离。(3)苯环分裂。在本研究中，我们主要关注桥接氧化物原子的解离。具体来说，我们选择了非氯化二苯并对二恶英（NCDD）作为目标分子。然后，我们考虑了一些分解途径取决于NCDD上氧吸附位置的不同。我们揭示了二恶英与催化剂表面的相互作用。我们以c16 -苯为靶分子，Cu6为催化剂模型。在该反应中，我们重点研究了催化剂表面的分子吸附反应。结果，我们获得了二恶英与催化剂表面反应机理的相关知识，明确了反应机理对簇大小的影响。

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.