The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation

Takashi Araki; Mitsuhito Hirota; Akio Fuwa

The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation

Takashi Araki^*, Mitsuhito Hirota, Akio Fuwa

^*この研究の対応する著者

研究成果: Conference contribution

抄録

In this work, we have elucidated the two-step oxidative reaction mechanism of 2,4,5-trichlorophenol by adsorbing oxygen atom for oxidative decomposition reaction of 2,4,5-trichlorophenol on oxide catalyst surface using ab initio molecular orbital calculation. In the first oxidation, total energies of reaction products have been shown extremely stabilized at all oxidation positions. This reaction occurs due to charge transfer from benzene ring to adsorbing oxygen atom. As a result, π bonding of benzene ring are weakened. However, the benzene ring of 2,4,5-trichlorophenol does not perform cleavage reaction. In the second oxidation, the benzene ring of 2,4,5-trichlorophenol can perform cleavage reaction, since the second oxidation obtains larger stabilized energies than the first oxidation.

本文言語	English
ホスト出版物のタイトル	Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies
編集者	F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn
ページ	1069-1077
ページ数	9
巻	1
出版ステータス	Published - 2003
イベント	Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies - San Diego, CA 継続期間: 2003 3月 2 → 2003 3月 6

Other

Other	Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies
City	San Diego, CA
Period	03/3/2 → 03/3/6

ASJC Scopus subject areas

工学（全般）

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引用スタイル

Araki, T., Hirota, M., & Fuwa, A. (2003). The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. In F. Kongoli, K. Itagaki, C. Yamauchi, H. Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, & H. Y. Sohn (Eds.), Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies (Vol. 1, pp. 1069-1077)

The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. / Araki, Takashi; Hirota, Mitsuhito; Fuwa, Akio.

Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. ed. / F. Kongoli; K. Itagaki; C. Yamauchi; H.Y. Sohn; F. Kongoli; K. Itagaki; C. Yamauchi; H.Y. Sohn. Vol. 1 2003. p. 1069-1077.

研究成果: Conference contribution

Araki, T, Hirota, M & Fuwa, A 2003, The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. in F Kongoli, K Itagaki, C Yamauchi, HY Sohn, F Kongoli, K Itagaki, C Yamauchi & HY Sohn (eds), Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. vol. 1, pp. 1069-1077, Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies, San Diego, CA, 03/3/2.

Araki T, Hirota M, Fuwa A. The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. In Kongoli F, Itagaki K, Yamauchi C, Sohn HY, Kongoli F, Itagaki K, Yamauchi C, Sohn HY, editors, Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. Vol. 1. 2003. p. 1069-1077

Araki, Takashi ; Hirota, Mitsuhito ; Fuwa, Akio. / The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation. Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies. editor / F. Kongoli ; K. Itagaki ; C. Yamauchi ; H.Y. Sohn ; F. Kongoli ; K. Itagaki ; C. Yamauchi ; H.Y. Sohn. Vol. 1 2003. pp. 1069-1077

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title = "The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation",

abstract = "In this work, we have elucidated the two-step oxidative reaction mechanism of 2,4,5-trichlorophenol by adsorbing oxygen atom for oxidative decomposition reaction of 2,4,5-trichlorophenol on oxide catalyst surface using ab initio molecular orbital calculation. In the first oxidation, total energies of reaction products have been shown extremely stabilized at all oxidation positions. This reaction occurs due to charge transfer from benzene ring to adsorbing oxygen atom. As a result, π bonding of benzene ring are weakened. However, the benzene ring of 2,4,5-trichlorophenol does not perform cleavage reaction. In the second oxidation, the benzene ring of 2,4,5-trichlorophenol can perform cleavage reaction, since the second oxidation obtains larger stabilized energies than the first oxidation.",

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AU - Araki, Takashi

AU - Hirota, Mitsuhito

AU - Fuwa, Akio

PY - 2003

Y1 - 2003

N2 - In this work, we have elucidated the two-step oxidative reaction mechanism of 2,4,5-trichlorophenol by adsorbing oxygen atom for oxidative decomposition reaction of 2,4,5-trichlorophenol on oxide catalyst surface using ab initio molecular orbital calculation. In the first oxidation, total energies of reaction products have been shown extremely stabilized at all oxidation positions. This reaction occurs due to charge transfer from benzene ring to adsorbing oxygen atom. As a result, π bonding of benzene ring are weakened. However, the benzene ring of 2,4,5-trichlorophenol does not perform cleavage reaction. In the second oxidation, the benzene ring of 2,4,5-trichlorophenol can perform cleavage reaction, since the second oxidation obtains larger stabilized energies than the first oxidation.

AB - In this work, we have elucidated the two-step oxidative reaction mechanism of 2,4,5-trichlorophenol by adsorbing oxygen atom for oxidative decomposition reaction of 2,4,5-trichlorophenol on oxide catalyst surface using ab initio molecular orbital calculation. In the first oxidation, total energies of reaction products have been shown extremely stabilized at all oxidation positions. This reaction occurs due to charge transfer from benzene ring to adsorbing oxygen atom. As a result, π bonding of benzene ring are weakened. However, the benzene ring of 2,4,5-trichlorophenol does not perform cleavage reaction. In the second oxidation, the benzene ring of 2,4,5-trichlorophenol can perform cleavage reaction, since the second oxidation obtains larger stabilized energies than the first oxidation.

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