Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study

2015 ◽  
Vol 17 (12) ◽  
pp. 7720-7730 ◽  
Author(s):  
You Han ◽  
Mengxia Sun ◽  
Wei Li ◽  
Jinli Zhang
Keyword(s):  
Coordination Number ◽  
Catalytic Mechanism ◽  
Dft Study ◽  
Acetylene Hydrochlorination ◽  
Ruthenium Chloride

Among Ru3Cl9, Ru3Cl7, Ru5Cl7, Ru3Cl3 and Ru3 catalytic models, Ru5Cl7 performs best. In Ru5Cl7, the low chloride-coordinated Ru is responsible for activating reactants and adding H to C2H2, while the high coordinated is responsible for providing Cl to C2H3˙.

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

Catalysts ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 204
Author(s):  
Hao Xu ◽  
Baochang Man ◽  
Guohua Luo
Keyword(s):  
Dft Calculations ◽  
Exchange Reaction ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Profile Analysis ◽  
Metal Chlorides ◽  
Acetylene Hydrochlorination ◽  
Rate Determining Step ◽  
Activity Sequence

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.

Catalytic mechanism and pathways of 1, 2-dichloropropane oxidation over LaMnO3 perovskite: An experimental and DFT study

2021 ◽  
Vol 402 ◽  
pp. 123473 ◽  
Author(s):  
Chuanhui Zhang ◽  
Haijie Cao ◽  
Chao Wang ◽  
Maoxia He ◽  
Wangcheng Zhan ◽  
...  
Keyword(s):  
Catalytic Mechanism ◽  
Dft Study

Ionic liquids-coordinated Au catalysts for acetylene hydrochlorination: DFT approach towards reaction mechanism and adsorption energy

2018 ◽  
Vol 8 (4) ◽  
pp. 1176-1182 ◽  
Author(s):  
Hao Xu ◽  
Shijun Meng ◽  
Guohua Luo
Keyword(s):  
Experimental Data ◽  
Ionic Liquids ◽  
Reaction Mechanism ◽  
Adsorption Energy ◽  
Dft Study ◽  
Acetylene Hydrochlorination

A DFT study of Au–IL catalysts for acetylene hydrochlorination was carried out and consistency with experimental data was obtained.

scholarly journals Progress and Challenges of Mercury-Free Catalysis for Acetylene Hydrochlorination

Catalysts ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1218
Author(s):  
Yanxia Liu ◽  
Lin Zhao ◽  
Yagang Zhang ◽  
Letao Zhang ◽  
Xingjie Zan
Keyword(s):  
Noble Metal ◽  
Chemical Industry ◽  
Catalytic Mechanism ◽  
Catalyst Design ◽  
Research Progress ◽  
Metal Catalyst ◽  
Noble Metal Catalyst ◽  
Acetylene Hydrochlorination ◽  
Design And Synthesis ◽  
Toxic Pollutant

Activated carbon-supported HgCl2 catalyst has been used widely in acetylene hydrochlorination in the chlor-alkali chemical industry. However, HgCl2 is an extremely toxic pollutant. It is not only harmful to human health but also pollutes the environment. Therefore, the design and synthesis of mercury-free and environmentally benign catalysts with high activity has become an urgent need for vinyl chloride monomer (VCM) production. This review summarizes research progress on the design and development of mercury-free catalysts for acetylene hydrochlorination. Three types of catalysts for acetylene hydrochlorination in the chlor-alkali chemical industry are discussed. These catalysts are a noble metal catalyst, non-noble metal catalyst, and non-metallic catalyst. This review serves as a guide in terms of the catalyst design, properties, and catalytic mechanism of mercury-free catalyst for the acetylene hydrochlorination of VCM. The key problems and issues are discussed, and future trends are envisioned.

Deactivation mechanism of AuCl3 catalyst in acetylene hydrochlorination reaction: a DFT study

RSC Advances ◽  
2012 ◽  
Vol 2 (11) ◽  
pp. 4814 ◽  
Author(s):  
Jinli Zhang ◽  
Zhenghua He ◽  
Wei Li ◽  
You Han
Keyword(s):  
Dft Study ◽  
Acetylene Hydrochlorination ◽  
Deactivation Mechanism

On the Catalytic Mechanism of (S)-2-Hydroxypropylphosphonic Acid Epoxidase (HppE): A Hybrid DFT Study

2012 ◽  
Vol 19 (2) ◽  
pp. 771-781 ◽  
Author(s):  
Anna Miłaczewska ◽  
Ewa Broclawik ◽  
Tomasz Borowski
Keyword(s):  
Catalytic Mechanism ◽  
Dft Study
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