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论文类型：期刊论文

发表时间：2013-02-01

发表刊物：CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE

收录刊物：EI、SCIE、Scopus

卷号：91

期号：2

页面范围：120-125

ISSN号：0008-4042

关键字：acetylene hydrochlorination; MClx; reaction mechanism; DFT

摘要：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.