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 thermodynamic favorability and resulting structures for chemical adsorption of trichloroethylene (TCE) and tetrachloroethylene (PCE) to iron surfaces were studied using periodic density functional theory (DFT). DFT modeling of adsorbed species was performed using the non-local Perdew-Burke-Enzerhof functional. Chemisorption structures were obtained for the four physically adsorbed initial configurations. Three of the initial configurations placed the plane of the TCE molecule parallel to the Fe [100] surface at bridge, top, and hollow sites. In the fourth initial structure the plane of the TCE molecule was perpendicular to the Fe[100] surface with two Cl atoms at bridge sites between adjacent Fe atoms. TCE and PCE underwent complete dechlorination in one interaction with the iron surface. Trace amounts of mono- and dichloroacetylene may be produced from reactions of TCE and PCE with zerovalent iron. This is an abstract of a paper presented at the 231st ACS National Meeting (Atlanta, GA 3/26-30/2006).

Original languageEnglish (US)
Title of host publicationACS, Division of Environmental Chemistry - Preprints of Extended Abstracts
Pages101-1012
Number of pages912
Volume46
Edition1
StatePublished - 2006
Event231st ACS National Meeting, 2006 - Atlanta, GA, United States
Duration: Mar 26 2006Mar 30 2006

Other

Other231st ACS National Meeting, 2006
CountryUnited States
CityAtlanta, GA
Period3/26/063/30/06

Fingerprint

Trichloroethylene
Iron
Density functional theory
Dechlorination
Atoms
Molecules
Chemisorption
Thermodynamics
Adsorption

ASJC Scopus subject areas

  • Energy(all)

Cite this

Farrell, J., Zhang, N., & Blowers, P. (2006). Density functional study of chloroethene reactions with iron surfaces. In ACS, Division of Environmental Chemistry - Preprints of Extended Abstracts (1 ed., Vol. 46, pp. 101-1012)

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

ACS, Division of Environmental Chemistry - Preprints of Extended Abstracts. Vol. 46 1. ed. 2006. p. 101-1012.

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, Division of Environmental Chemistry - Preprints of Extended Abstracts. 1 edn, vol. 46, pp. 101-1012, 231st ACS National Meeting, 2006, Atlanta, GA, United States, 3/26/06.
Farrell J, Zhang N, Blowers P. Density functional study of chloroethene reactions with iron surfaces. In ACS, Division of Environmental Chemistry - Preprints of Extended Abstracts. 1 ed. Vol. 46. 2006. p. 101-1012
Farrell, James ; Zhang, Nianliu ; Blowers, Paul. / Density functional study of chloroethene reactions with iron surfaces. ACS, Division of Environmental Chemistry - Preprints of Extended Abstracts. Vol. 46 1. ed. 2006. pp. 101-1012
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