TY - GEN
T1 - The roles of metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry
AU - Saito, Nagahiro
AU - Hirota, Mituhito
AU - Ishizaki, Takahiro
AU - Fuwa, Akio
PY - 2000/12/1
Y1 - 2000/12/1
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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M3 - Conference contribution
AN - SCOPUS:0034592362
SN - 087339495X
T3 - Proceedings of the Second International Conference on Processing Materials for Properties
SP - 727
EP - 732
BT - Proceedings of the Second International Conference on Processing Materials for Properties
A2 - Mishra, B.
A2 - Yamauchi, C,
A2 - Mishra, B.
A2 - Yamauchi, C.
T2 - Proceedings of the Second International Conference on Processing Materials for Properties
Y2 - 5 November 2000 through 8 November 2000
ER -