Catalytic Mechanism Comparison Between 1,2-Dichloroethane-Acetylene Exchange Reaction and Acetylene Hydrochlorination Reaction for Vinyl Chloride Production: DFT Calculations and Experiments

Autor:	Hao Xu, Baochang Man, Guohua Luo
Jazyk:	angličtina
Rok vydání:	2020
Předmět:	dft study metal chlorides dce-acetylene exchange reaction acetylene hydrochlorination catalytic mechanism Chemical technology TP1-1185 Chemistry QD1-999
Zdroj:	Catalysts, Vol 10, Iss 2, p 204 (2020)
Druh dokumentu:	article
ISSN:	2073-4344
DOI:	10.3390/catal10020204
Popis:	The catalytic mechanism and activation energies of metal chlorides RuCl3, AuCl3, and BaCl2 for 1,2-dichloroethane (DCE)-acetylene exchange reaction were studied with a combination of density functional theory (DFT) calculations and experiments. Two reported reaction pathways were discussed and acetylene-DCE complex pathway was supported through adsorption energy analysis. The formation of the second vinyl chloride monomer (VCM) was proven to be the rate-determining step, according to energy profile analysis. Activity sequence of BaCl2 > RuCl3 > AuCl3 was predicted and experimentally verified. Furthermore, reversed activity sequences of this reaction and commercialized acetylene hydrochlorination reaction were explained: the adsorption abilities of reactants are important for the former reaction, but chlorine transfer is important for the latter.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/53057dfd131a4302894319df5bc7487a Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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