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Indexed by:期刊论文

Date of Publication:2013-02-01

Journal:CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE

Included Journals:EI、SCIE、Scopus

Volume:91

Issue:2

Page Number:120-125

ISSN No.:0008-4042

Key Words:acetylene hydrochlorination; MClx; reaction mechanism; DFT

Abstract: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.