Density functional study of chloroethene reactions with iron surfaces

James Farrell, Nianliu Zhang, Paul Blowers

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The reactions involved in reduction of trichloroethylene (TCE) and tetrachloroethylene (PCE) at metallic iron surfaces were studied. The Perdew-Burke-Enzerhof functional was used to model both physical and chemical adsorption of TCE and PCE at different sites on the iron surface. Initial configurations with the C=C bond physically adsorbed at bridge sites between adjacent iron atoms resulted in di-sigma bond formation between two C and two Fe atoms and activation of all three C-Cl bonds. Initial configurations with the C=C bond physically adsorbed at a top site above a single Fe atom, or at a hollow site between four Fe atoms, resulted in only one C atom binding to the iron and activation of only two C-Cl bonds. Chemisorbed structures formed at bridge sites were the most energetically favorable and had early transition states with activation energies of ∼ 50 kJ/mole. This is an abstract of a paper presented at the 231th ACS National Meeting (Atlanta, GA 3/26-30/2006).

Original languageEnglish (US)
Title of host publicationACS National Meeting Book of Abstracts
Volume231
StatePublished - 2006
Externally publishedYes
Event231th ACS National Meeting - Atlanta, GA, United States
Duration: Mar 26 2006Mar 30 2006

Other

Other231th ACS National Meeting
CountryUnited States
CityAtlanta, GA
Period3/26/063/30/06

Fingerprint

Iron
Atoms
Trichloroethylene
Chemical activation
Tetrachloroethylene
Activation energy
Adsorption

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Farrell, J., Zhang, N., & Blowers, P. (2006). Density functional study of chloroethene reactions with iron surfaces. In ACS National Meeting Book of Abstracts (Vol. 231)

Density functional study of chloroethene reactions with iron surfaces. / Farrell, James; Zhang, Nianliu; Blowers, Paul.

ACS National Meeting Book of Abstracts. Vol. 231 2006.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Farrell, J, Zhang, N & Blowers, P 2006, Density functional study of chloroethene reactions with iron surfaces. in ACS National Meeting Book of Abstracts. vol. 231, 231th ACS National Meeting, Atlanta, GA, United States, 3/26/06.
Farrell J, Zhang N, Blowers P. Density functional study of chloroethene reactions with iron surfaces. In ACS National Meeting Book of Abstracts. Vol. 231. 2006
Farrell, James ; Zhang, Nianliu ; Blowers, Paul. / Density functional study of chloroethene reactions with iron surfaces. ACS National Meeting Book of Abstracts. Vol. 231 2006.
@inproceedings{ff0b90b63e1945cf84002165d81d9b47,
title = "Density functional study of chloroethene reactions with iron surfaces",
abstract = "The reactions involved in reduction of trichloroethylene (TCE) and tetrachloroethylene (PCE) at metallic iron surfaces were studied. The Perdew-Burke-Enzerhof functional was used to model both physical and chemical adsorption of TCE and PCE at different sites on the iron surface. Initial configurations with the C=C bond physically adsorbed at bridge sites between adjacent iron atoms resulted in di-sigma bond formation between two C and two Fe atoms and activation of all three C-Cl bonds. Initial configurations with the C=C bond physically adsorbed at a top site above a single Fe atom, or at a hollow site between four Fe atoms, resulted in only one C atom binding to the iron and activation of only two C-Cl bonds. Chemisorbed structures formed at bridge sites were the most energetically favorable and had early transition states with activation energies of ∼ 50 kJ/mole. This is an abstract of a paper presented at the 231th ACS National Meeting (Atlanta, GA 3/26-30/2006).",
author = "James Farrell and Nianliu Zhang and Paul Blowers",
year = "2006",
language = "English (US)",
volume = "231",
booktitle = "ACS National Meeting Book of Abstracts",

}

TY - GEN

T1 - Density functional study of chloroethene reactions with iron surfaces

AU - Farrell, James

AU - Zhang, Nianliu

AU - Blowers, Paul

PY - 2006

Y1 - 2006

N2 - The reactions involved in reduction of trichloroethylene (TCE) and tetrachloroethylene (PCE) at metallic iron surfaces were studied. The Perdew-Burke-Enzerhof functional was used to model both physical and chemical adsorption of TCE and PCE at different sites on the iron surface. Initial configurations with the C=C bond physically adsorbed at bridge sites between adjacent iron atoms resulted in di-sigma bond formation between two C and two Fe atoms and activation of all three C-Cl bonds. Initial configurations with the C=C bond physically adsorbed at a top site above a single Fe atom, or at a hollow site between four Fe atoms, resulted in only one C atom binding to the iron and activation of only two C-Cl bonds. Chemisorbed structures formed at bridge sites were the most energetically favorable and had early transition states with activation energies of ∼ 50 kJ/mole. This is an abstract of a paper presented at the 231th ACS National Meeting (Atlanta, GA 3/26-30/2006).

AB - The reactions involved in reduction of trichloroethylene (TCE) and tetrachloroethylene (PCE) at metallic iron surfaces were studied. The Perdew-Burke-Enzerhof functional was used to model both physical and chemical adsorption of TCE and PCE at different sites on the iron surface. Initial configurations with the C=C bond physically adsorbed at bridge sites between adjacent iron atoms resulted in di-sigma bond formation between two C and two Fe atoms and activation of all three C-Cl bonds. Initial configurations with the C=C bond physically adsorbed at a top site above a single Fe atom, or at a hollow site between four Fe atoms, resulted in only one C atom binding to the iron and activation of only two C-Cl bonds. Chemisorbed structures formed at bridge sites were the most energetically favorable and had early transition states with activation energies of ∼ 50 kJ/mole. This is an abstract of a paper presented at the 231th ACS National Meeting (Atlanta, GA 3/26-30/2006).

UR - http://www.scopus.com/inward/record.url?scp=33745247418&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33745247418&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:33745247418

VL - 231

BT - ACS National Meeting Book of Abstracts

ER -