| Summary: | This study outlines the investigation into how the compounds CO<sub>2</sub>, CO, and O<sub>2</sub> interact with the active center of titanium (Ti) on the surface of MgCl<sub>2</sub> 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-CO<sub>2</sub>-CO and O<sub>2</sub> 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, O<sub>2</sub>, and CO<sub>2</sub> 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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