Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2013-02-01

Journal: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE

Included Journals: Scopus、SCIE、EI

Volume: 91

Issue: 2

Page Number: 120-125

ISSN: 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.