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

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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.

Original language	English
Title of host publication	Proceedings of the Second International Conference on Processing Materials for Properties
Editors	B. Mishra, C, Yamauchi, B. Mishra, C. Yamauchi
Pages	727-732
Number of pages	6
Publication status	Published - 2000
Event	Proceedings of the Second International Conference on Processing Materials for Properties - San Francisco, CA Duration: 2000 Nov 5 → 2000 Nov 8

Other

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

Engineering(all)

Cite this

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

Research output: Chapter in Book/Report/Conference proceeding › 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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BT - Proceedings of the Second International Conference on Processing Materials for Properties

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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

Abstract

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ASJC Scopus subject areas

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