MClx (M = Hg, Au, Ru; x=2, 3) catalyzed hydrochlorination of acetylene - A density functional theory study | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

4188316

Reference Type

Journal Article

Title

MClx (M = Hg, Au, Ru; x=2, 3) catalyzed hydrochlorination of acetylene - A density functional theory study

Author(s)

Zhu, M; Kang, L; Su, Yan; Zhang, S; Dai, Bin

Year

2013

Is Peer Reviewed?

Yes

Journal

Canadian Journal of Chemistry
ISSN: 0008-4042
EISSN: 1480-3291

Volume

Issue

Page Numbers

120-125

DOI

10.1139/cjc-2012-0308

Web of Science Id

WOS:000321433100003

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.

Keywords

acetylene hydrochlorination; MClx; reaction mechanism; DFT