Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
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Date
2024-02-23
Authors
Hernández Fernández, Joaquin
Puello-Polo, Esneyder
Marquez, Edgar
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Abstract
This study outlines the investigation into how the compounds CO2
, CO, and O2
interact
with the active center of titanium (Ti) on the surface of MgCl2 and how these interactions impact the
productivity of the Ziegler–Natta catalyst, ultimately influencing the thermal stability of the produced
polypropylene. The calculations revealed that the adsorption energies of Ti-CO2
-CO and O2 were
−9.6, −12.5, and −2.32 Kcal/mol, respectively. Using the density functional theory in quantum
calculations, the impacts of electronic properties and molecular structure on the adsorption of CO,
O2
, and CO2 on the Ziegler–Natta catalyst were thoroughly explored. Additionally, the Gibbs free
energy and enthalpy of adsorption were examined. It was discovered that strong adsorption and a
significant energy release (−16.2 kcal/mol) during CO adsorption could explain why this gas caused
the most substantial reductions in the ZN catalyst productivity. These findings are supported by
experimental tests showing that carbon monoxide has the most significant impact on the ZN catalyst
productivity, followed by carbon dioxide, while oxygen exerts a less pronounced inhibitory effect.
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Citation
Hernández-Fernández, J.;Puello-Polo, E.; Márquez, E. Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis. Polymers 2024, 16, 605. https://doi.org/10.3390/polym16050605