Journal
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
Volume 91, Issue 2, Pages 120-125Publisher
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/cjc-2012-0308
Keywords
acetylene hydrochlorination; MClx; reaction mechanism; DFT
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Funding
- Special Funds for Major State Basic Research Program of China [2012CB720302, 2010CB234605]
- Ministry of Education of China [IRT1161]
- Doctor Funds of Xinjiang Bingtuan [2010JC13]
- Ph.D. Programs Foundation of Shihezi University [RCZX200934]
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Density functional theory (DFT) calculations were used to study the mechanism for the hydrochlorination of acetylene catalyzed by MClx (M = Hg, Au, Ru; x = 2, 3). For the three catalysts, the reaction occurs via a one-shift chlorine atom transfer, which avoids the formation of highly stable complex species. The adsorbed HCl acts as a chlorine donor, while the C2H2 favors the chlorine abstraction. The calculated real activation barrier decreases in the order: HgCl2 > AuCl3 > RuCl3, which suggests that the RuCl3 would be a good candidate catalyst for the hydrochlorination of acetylene.
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