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

^*Corresponding author for this work

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

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.

Original language	English
Title of host publication	Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies
Editors	F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn, F. Kongoli, K. Itagaki, C. Yamauchi, H.Y. Sohn
Pages	1069-1077
Number of pages	9
Volume	1
Publication status	Published - 2003
Event	Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies - San Diego, CA Duration: 2003 Mar 2 → 2003 Mar 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

Engineering(all)

Cite this

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.

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

@inproceedings{ce40a4b175ea486aab17cdf3a152123f,

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.",

author = "Takashi Araki and Mitsuhito Hirota and Akio Fuwa",

year = "2003",

language = "English",

isbn = "0873395468",

volume = "1",

pages = "1069--1077",

editor = "F. Kongoli and K. Itagaki and C. Yamauchi and H.Y. Sohn and F. Kongoli and K. Itagaki and C. Yamauchi and H.Y. Sohn",

booktitle = "Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies",

note = "Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies ; Conference date: 02-03-2003 Through 06-03-2003",

}

TY - GEN

T1 - The decomposition mechanism of precursor 2,4,5-trichlorophenol for 2,3,7,8-TCDD using AB initio molecular orbital method calculation

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.

UR - http://www.scopus.com/inward/record.url?scp=0141571326&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0141571326&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0141571326

SN - 0873395468

VL - 1

SP - 1069

EP - 1077

BT - Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Techologies; Materials Processing Fundamentals and New Technologies

A2 - Kongoli, F.

A2 - Itagaki, K.

A2 - Yamauchi, C.

A2 - Sohn, H.Y.

A2 - Kongoli, F.

A2 - Itagaki, K.

A2 - Yamauchi, C.

A2 - Sohn, H.Y.

T2 - Yazawa International Symposium: Metallurgical and Materials Processing: Principles and Technologies; Materials Processing Fundamentals and New Technologies

Y2 - 2 March 2003 through 6 March 2003

ER -

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

Abstract

Other

ASJC Scopus subject areas

Other files and links

Fingerprint

Cite this