Dehydrochlorination of 1,1,1,3,3-Pentachlopropane promoted by fluoride

Zhang, Chengping; Zhang, Tongyun; Ma, Xiaoxun; Quan, Hengdao

doi:10.1016/j.jfluchem.2022.110020

Cited by 1 publication

(2 citation statements)

References 14 publications

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“…44 Similarly, as we could see from Figure 3b,c, the transition state could also be found in the reaction of catalytic splitting of 1,1,2-TCE to produce cis-1,2-DCE and trans-1,2-DCE, indicating that the reaction energy barriers of the two were 145.62 and 148.25 kcal/mol, respectively. 45 The reaction energy barrier to generate VDC was slightly lower than that to generate cis-1,2-DCE and trans-1,2-DCE, 46 which well explained the experimental phenomenon of parallel side reactions under the catalytic reaction. 47 In the reaction of generating VDC, Cs ions on CsCl first attracted β-Cl of 1,1,2-TCE.…”

Section: Resultssupporting

confidence: 64%

“…From the microscopic mechanism, with cesium chloride as the active component, 1,1,2-TCE needed to break an energy barrier of 130.61 kcal/mol to reach the intermediate transition state of the reaction so as to promote the reaction . Similarly, as we could see from Figure b,c, the transition state could also be found in the reaction of catalytic splitting of 1,1,2-TCE to produce cis -1,2-DCE and trans -1,2-DCE, indicating that the reaction energy barriers of the two were 145.62 and 148.25 kcal/mol, respectively . The reaction energy barrier to generate VDC was slightly lower than that to generate cis -1,2-DCE and trans -1,2-DCE, which well explained the experimental phenomenon of parallel side reactions under the catalytic reaction …”

Section: Resultsmentioning

confidence: 69%

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Catalyst Deactivation Process in 1,1,2-TCE Catalytic Dehydrochlorination Reaction

Ge,

Zhao,

Yuan

et al. 2024

Ind. Eng. Chem. Res.

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The heterogeneous catalytic splitting reaction of 1,1,2trichloroethane (1,1,2-TCE) was designed to study the process of catalyst deactivation. The results showed that the conversion of 1,1,2-TCE decreased from 51.34 to 44.01%, while the selectivity of vinylidene chloride decreased from 65.12 to 61.77% (260 °C, 8h), which indicated a decrease in catalyst activity. Solid-phase microextraction gas chromatography−mass spectrometry characterization was performed to confirm species on the surface of the spent catalyst. Density functional theory calculations revealed the essence of 1,1,2-TCE splitting to produce different products, and then a possible reaction network was proposed. Tandem side reactions occurred to generate chloroacetylene, which was an unstable species. Chloroacetylene selfpolymerized to form dichlorobutadiene and further polymerized to form aromatic compounds. The coke deposition precursors agglomerated on the surface of the active component, leading to catalyst deactivation. These conclusions explained the deactivation of the catalyst during 1,1,2-TCE dehydrochlorination, thus providing a theoretical basis for further research on methods to inhibit deactivation. Breaking through the key problem of catalyst deactivation would make it possible to replace the saponification reaction with catalytic dehydrochlorination in industry.

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