Experimental-Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler-Natta Catalyst during Polypropylene Synthesis.

ABSTRACT: In this experimental-theoretical study, the effect of furan on Ziegler-Natta catalyst productivity, melt flow index (MFI), and mechanical properties of polypropylene were investigated. Through the analysis of the global and local reactivity of the reagents, it was determined that the furan acts as an electron donor. In contrast, the titanium of the ZN catalyst acts as an electron acceptor. It is postulated that this difference in reactivity could lead to forming a furan-titanium complex, which blocks the catalyst's active sites and reduces its efficiency for propylene polymerization. Theoretical results showed a high adsorption affinity of furan to the active site of the Ti catalyst, indicating that furan tends to bind strongly to the catalyst, thus blocking the active sites and decreasing

SUBMITTER: Hernandez-Fernandez J 

PROVIDER: S-EPMC10532384 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature