Dimethylformamide Impurities as Propylene Polymerization Inhibitor

Hernández-Fernández, Joaquín; González-Cuello, Rafael; Ortega-Toro, Rodrigo

doi:10.3390/polym15183806

Cited by 3 publications

(1 citation statement)

References 28 publications

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“…At present, an efficient PSC is mainly prepared by solution-processing, devices prepared by solution treatment maintains the PCE records. Organic solvents play a key role in solution-processed perovskite photovoltaic devices, such as DMF, 35 dimethylacetamide (DMA), 36 DMSO, 37 N -methylpyrrolidone (NMP), 38 and their mixed solvents. However, these commonly used organic solvents are now considered to be one of the main factors restricting the large-scale commercialization of PSCs due to their high toxicity.…”

Section: Solventsmentioning

confidence: 99%

Progress and challenges: a review of ionic liquid treatment for efficient and stable perovskite solar cells

Ma,

Wang,

et al. 2024

J. Mater. Chem. C

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Section: Solventsmentioning

confidence: 99%

Progress and challenges: a review of ionic liquid treatment for efficient and stable perovskite solar cells

Ma,

Wang,

et al. 2024

J. Mater. Chem. C

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Computational Study on the Inhibition Mechanisms of the Ziegler-Natta Catalyst in the Propylene Polymerization Process: Part 1 Effects of Acetylene and Methylacetylene

Hernandez-Fernandez,

Bello-León,

Marquez

2024

IJMS

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Acetylene and methylacetylene are impurities commonly found in the raw materials used for the production of polymers such as polypropylene and polyethylene. Experimental evidence indicates that both acetylene and methylacetylene can decrease the productivity of the Ziegler-Natta catalyst and alter the properties of the resulting polymer. However, there is still a lack of understanding regarding the mechanisms through which these substances affect this process. Therefore, elucidating these mechanisms is crucial to develop effective solutions to this problem. In this study, the inhibition mechanisms of the Ziegler-Natta catalyst by acetylene and methylacetylene are presented and compared with the incorporation of the first propylene monomer (chain initiation) to elucidate experimental effects. The Density Functional Theory (DFT) method was used, along with the B3LYP-D3 functional and the 6-311++G(d,p) basis set. The recorded adsorption energies were −11.10, −13.99, and −0.31 kcal mol−1, while the activation energies were 1.53, 2.83, and 28.36 kcal mol−1 for acetylene, methylacetylene, and propylene, respectively. The determined rate constants were 4.68 × 1011, 5.29 × 1011, and 2.3 × 10−8 M−1 s−1 for acetylene, methylacetylene, and propylene, respectively. Based on these values, it is concluded that inhibition reactions are more feasible than propylene insertion only if an ethylene molecule has not been previously adsorbed, as such an event reinforces propylene adsorption.

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Applied Investigation of Methyl, Ethyl, Propyl, and Butyl Mercaptan as Potential Poisons in the Gas Phase Polymerization Reaction of Propylene

Hernandez-Fernandez,

Herrera Zabala,

Marquez

2024

Polymers

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The polypropylene (PP) synthesis process is crucial in the plastics industry, requiring precise control as it directly impacts the catalytic activity and the final product’s performance. This study investigates the effects of trace amounts of four different mercaptans on the polymerization of propylene using a fourth-generation Ziegler–Natta (ZN) catalyst. Various concentrations of these mercaptans were tested, and results showed that their presence significantly reduced the melt flow index (MFI) of the final PP. The most notable MFI decrease occurred at 37.17 ppm of propyl mercaptan and 52.60 ppm of butyl mercaptan. Methyl and ethyl mercaptan also reduced the MFI at lower concentrations, indicating that mercaptans act as inhibitors by slowing down the polymerization process and reducing the fluidity of molten PP. The highest MFI increase was observed at lower concentrations of each mercaptan, suggesting that smaller molecular inhibitors require less concentration. This trend was also seen in the catalyst’s productivity, where lower concentrations of methyl mercaptan reduced PP production more effectively than higher concentrations of butyl mercaptan. Fourier transform infrared spectroscopy (FTIR) identified interactions between the mercaptans and the ZN catalyst. Computational analysis further supported these findings, providing insights into the molecular interactions and suggesting possible inhibition mechanisms that could impact the final properties of polypropylene.

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Dimethylformamide Impurities as Propylene Polymerization Inhibitor

Cited by 3 publications

References 28 publications

Progress and challenges: a review of ionic liquid treatment for efficient and stable perovskite solar cells

Progress and challenges: a review of ionic liquid treatment for efficient and stable perovskite solar cells

Computational Study on the Inhibition Mechanisms of the Ziegler-Natta Catalyst in the Propylene Polymerization Process: Part 1 Effects of Acetylene and Methylacetylene

Applied Investigation of Methyl, Ethyl, Propyl, and Butyl Mercaptan as Potential Poisons in the Gas Phase Polymerization Reaction of Propylene

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