Journal
CATALYSTS
Volume 10, Issue 2, Pages -Publisher
MDPI
DOI: 10.3390/catal10020204
Keywords
DFT study; metal chlorides; DCE-acetylene exchange reaction; acetylene hydrochlorination; catalytic mechanism
Categories
Funding
- National 863 Research Program of China (863 Program) [2012AA062901]
- State Key Research and Development Project [2016YFB0301603]
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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.
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