The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry

Nagahiro Saito; Mituhito Hirota; Takahiro Ishizaki; Akio Fuwa

The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry

Nagahiro Saito^*, Mituhito Hirota, Takahiro Ishizaki, Akio Fuwa

^*この研究の対応する著者

研究成果: Conference contribution

抄録

Owing to their extremely high toxicity in the environment, the dioxins have been attracting social, technical and scientific attention in recent years. The authors theoretically had predicted the thermodynamics properties of all the dioxins via quantum chemistry and statistical thermodynamics and elucidated the generation-decomposition behavior of dioxins in the equilibrium calculation of C-H-O-Cl system. In actual combustion processes, it is said that metallic compounds have much influence on the dioxins behavior. The aim of this study is to reveal the roles of metallic compounds the generation-decomposition behavior of dioxins is revealed from the viewpoints of quantum chemistry. Especially, the catalytic effect of copper has been investigated for the reaction, 2HCl(g)→H₂(g)+Cl₂(g) and for the etherification reaction from precursors, which is Phenol(g) here, to dioxins. The catalytic role of Cu is shown to have much influence on the generation -decomposition of dioxins.

本文言語	English
ホスト出版物のタイトル	Proceedings of the Second International Conference on Processing Materials for Properties
編集者	B. Mishra, C, Yamauchi, B. Mishra, C. Yamauchi
ページ	727-732
ページ数	6
出版ステータス	Published - 2000
イベント	Proceedings of the Second International Conference on Processing Materials for Properties - San Francisco, CA 継続期間: 2000 11月 5 → 2000 11月 8

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Other	Proceedings of the Second International Conference on Processing Materials for Properties
City	San Francisco, CA
Period	00/11/5 → 00/11/8

ASJC Scopus subject areas

工学（全般）

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引用スタイル

The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry. / Saito, Nagahiro; Hirota, Mituhito; Ishizaki, Takahiro その他.
Proceedings of the Second International Conference on Processing Materials for Properties. ed. / B. Mishra; C, Yamauchi; B. Mishra; C. Yamauchi. 2000. p. 727-732.

研究成果: Conference contribution

Saito, N, Hirota, M, Ishizaki, T & Fuwa, A 2000, The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry. in B Mishra, C Yamauchi, B Mishra & C Yamauchi (eds), Proceedings of the Second International Conference on Processing Materials for Properties. pp. 727-732, Proceedings of the Second International Conference on Processing Materials for Properties, San Francisco, CA, 00/11/5.

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title = "The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry",

abstract = "Owing to their extremely high toxicity in the environment, the dioxins have been attracting social, technical and scientific attention in recent years. The authors theoretically had predicted the thermodynamics properties of all the dioxins via quantum chemistry and statistical thermodynamics and elucidated the generation-decomposition behavior of dioxins in the equilibrium calculation of C-H-O-Cl system. In actual combustion processes, it is said that metallic compounds have much influence on the dioxins behavior. The aim of this study is to reveal the roles of metallic compounds the generation-decomposition behavior of dioxins is revealed from the viewpoints of quantum chemistry. Especially, the catalytic effect of copper has been investigated for the reaction, 2HCl(g)→H2(g)+Cl2(g) and for the etherification reaction from precursors, which is Phenol(g) here, to dioxins. The catalytic role of Cu is shown to have much influence on the generation -decomposition of dioxins.",

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AU - Saito, Nagahiro

AU - Hirota, Mituhito

AU - Ishizaki, Takahiro

AU - Fuwa, Akio

PY - 2000

Y1 - 2000

N2 - Owing to their extremely high toxicity in the environment, the dioxins have been attracting social, technical and scientific attention in recent years. The authors theoretically had predicted the thermodynamics properties of all the dioxins via quantum chemistry and statistical thermodynamics and elucidated the generation-decomposition behavior of dioxins in the equilibrium calculation of C-H-O-Cl system. In actual combustion processes, it is said that metallic compounds have much influence on the dioxins behavior. The aim of this study is to reveal the roles of metallic compounds the generation-decomposition behavior of dioxins is revealed from the viewpoints of quantum chemistry. Especially, the catalytic effect of copper has been investigated for the reaction, 2HCl(g)→H2(g)+Cl2(g) and for the etherification reaction from precursors, which is Phenol(g) here, to dioxins. The catalytic role of Cu is shown to have much influence on the generation -decomposition of dioxins.

AB - Owing to their extremely high toxicity in the environment, the dioxins have been attracting social, technical and scientific attention in recent years. The authors theoretically had predicted the thermodynamics properties of all the dioxins via quantum chemistry and statistical thermodynamics and elucidated the generation-decomposition behavior of dioxins in the equilibrium calculation of C-H-O-Cl system. In actual combustion processes, it is said that metallic compounds have much influence on the dioxins behavior. The aim of this study is to reveal the roles of metallic compounds the generation-decomposition behavior of dioxins is revealed from the viewpoints of quantum chemistry. Especially, the catalytic effect of copper has been investigated for the reaction, 2HCl(g)→H2(g)+Cl2(g) and for the etherification reaction from precursors, which is Phenol(g) here, to dioxins. The catalytic role of Cu is shown to have much influence on the generation -decomposition of dioxins.

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A2 - Yamauchi, C,

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A2 - Yamauchi, C.

T2 - Proceedings of the Second International Conference on Processing Materials for Properties

Y2 - 5 November 2000 through 8 November 2000

ER -

The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry

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