DFT Analysis of the Mechanism of 1,2-Dichloroethane Dechlorination on Supported Cu-Pt Bimetallic Catalysts Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2007, Volume: 48, Number: S7, Pages: S171-S183 Pages count : 13 DOI: 10.1007/s10947-007-0160-3 | ||||
Tags | 1,2-dichloroethane, Bimetallic Cu-Pt catalysts, Dechlorination, DFT calculations, Reaction route | ||||
Authors |
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Affiliations |
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Funding (3)
1 | United States Department of Energy | DE-AC03-76SF00098 |
2 | United States Department of Energy | DE-FG02-95ER14539 |
3 | Siberian Branch of the Russian Academy of Sciences |
Abstract:
The reaction routes of 1,2-dichloroethane dechlorination to ethylene on discrete nanoclusters that served as models of the active sites of supported Cu-Pt catalysts were calculated. Two reaction pathways were predicted. The first route corresponds to sequential elimination of the chlorine atoms from 1,2-dichloroethane; this is a three-stage reaction that occurs via two stable intermediates (stepwise mechanism). The limiting stage is the stage that corresponds to the dissociation of the first C-Cl bond. The second channel corresponds to a simultaneous one-stage elimination of two chlorine atoms (direct mechanism). Both reaction routes are thermodynamically possible, but the stepwise process is more probable, in contrast to the process on monometallic Cu catalysts. For the stepwise process, the vibrational spectra of stable intermediates were calculated for identification of the latter. A set of spectral data characteristic for the stepwise mechanism were determined. The three-step molecular mechanism suggested for 1,2-dichloroethane dechlorination to ethylene is compared with several kinetic schemes known from the literature. Possible modifications of the reaction route that forms ethane and monochloroethane are analyzed.
Cite:
Avdeev V.I.
, Kovalchuk V.I.
, Zhidomirov G.M.
, d’Itri J.L.
DFT Analysis of the Mechanism of 1,2-Dichloroethane Dechlorination on Supported Cu-Pt Bimetallic Catalysts
Journal of Structural Chemistry. 2007. V.48. NS7. P.S171-S183. DOI: 10.1007/s10947-007-0160-3 WOS Scopus РИНЦ
DFT Analysis of the Mechanism of 1,2-Dichloroethane Dechlorination on Supported Cu-Pt Bimetallic Catalysts
Journal of Structural Chemistry. 2007. V.48. NS7. P.S171-S183. DOI: 10.1007/s10947-007-0160-3 WOS Scopus РИНЦ
Original:
Авдеев В.И.
, Ковальчук В.И.
, Жидомиров Г.М.
, Д'Итри Д.Л.
Анализ механизма реакции дехлорирования 1,2-дихлорэтана на нанесенных биметаллических Cu—Pt-катализаторах методом
Журнал структурной химии. 2007. Т.48. №7. С.S180-S192. RSCI РИНЦ
Анализ механизма реакции дехлорирования 1,2-дихлорэтана на нанесенных биметаллических Cu—Pt-катализаторах методом
Журнал структурной химии. 2007. Т.48. №7. С.S180-S192. RSCI РИНЦ
Dates:
Submitted: | Nov 7, 2006 |
Published print: | Dec 1, 2007 |
Identifiers:
Web of science | WOS:000259612700014 |
Scopus | 2-s2.0-40249084244 |
Elibrary | 13534365 |
Chemical Abstracts | 2008:1156964 |
Chemical Abstracts (print) | 149:555988 |
OpenAlex | W1980711997 |