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

In this experimental–theoretical study, the effect of furan on Ziegler–Natta catalyst produc tivity, 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...

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Autores:: Hernández Fernández, Joaquin
Puello-Polo, Esneyder
Marquez, Edgar

Tipo de recurso:

Fecha de publicación:: 2023

Institución:: Universidad Tecnológica de Bolívar

Repositorio:: Repositorio Institucional UTB

Idioma:: eng

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dc.title.spa.fl_str_mv	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
title	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
spellingShingle	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis Furan Ziegler–Natta catalyst Polypropylene synthesis Flow rate Density functional theory (DFT) Mechanical properties Adsorption affinity LEMB
title_short	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
title_full	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
title_fullStr	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
title_full_unstemmed	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
title_sort	Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
dc.creator.fl_str_mv	Hernández Fernández, Joaquin Puello-Polo, Esneyder Marquez, Edgar
dc.contributor.author.none.fl_str_mv	Hernández Fernández, Joaquin Puello-Polo, Esneyder Marquez, Edgar
dc.subject.keywords.spa.fl_str_mv	Furan Ziegler–Natta catalyst Polypropylene synthesis Flow rate Density functional theory (DFT) Mechanical properties Adsorption affinity
topic	Furan Ziegler–Natta catalyst Polypropylene synthesis Flow rate Density functional theory (DFT) Mechanical properties Adsorption affinity LEMB
dc.subject.armarc.none.fl_str_mv	LEMB
description	In this experimental–theoretical study, the effect of furan on Ziegler–Natta catalyst produc tivity, 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 the availability for propylene polymerization. The experimental data revealed that the presence of furan significantly reduced the productivity of the ZN catalyst by 10, 20, and 41% for concentrations of 6, 12.23, and 25.03 ppm furan, respectively. In addition, a proportional relationship was observed between the furan concentration and the MFI melt index of the polymer, where the higher the furan concentration, the higher the MFI. Likewise, the presence of furan negatively affected the mechanical properties of polypropylene, especially the impact Izod value, with percentage decreases of 9, 18, and 22% for concentrations of 6, 12.23, and 25.03 ppm furan, respectively
publishDate	2023
dc.date.accessioned.none.fl_str_mv	2023-10-03T14:03:55Z
dc.date.available.none.fl_str_mv	2023-10-03T14:03:55Z
dc.date.issued.none.fl_str_mv	2023-09-21
dc.date.submitted.none.fl_str_mv	2023-10-02
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dc.identifier.citation.spa.fl_str_mv	Hernández-Fernández, J.; Puello-Polo, E.; Márquez, E. Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis. Int. J. Mol. Sci. 2023, 24, 14368. https://doi.org/10.3390/ijms241814368.
dc.identifier.uri.none.fl_str_mv	https://hdl.handle.net/20.500.12585/12540
dc.identifier.url.none.fl_str_mv	https://doi.org/10.3390/ijms241814368
dc.identifier.instname.spa.fl_str_mv	Universidad Tecnológica de Bolívar
dc.identifier.reponame.spa.fl_str_mv	Repositorio Universidad Tecnológica de Bolívar
identifier_str_mv	Hernández-Fernández, J.; Puello-Polo, E.; Márquez, E. Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis. Int. J. Mol. Sci. 2023, 24, 14368. https://doi.org/10.3390/ijms241814368. Universidad Tecnológica de Bolívar Repositorio Universidad Tecnológica de Bolívar
url	https://hdl.handle.net/20.500.12585/12540 https://doi.org/10.3390/ijms241814368
dc.language.iso.spa.fl_str_mv	eng
language	eng
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dc.publisher.place.spa.fl_str_mv	Cartagena de Indias
dc.publisher.sede.spa.fl_str_mv	Campus Tecnológico
dc.source.spa.fl_str_mv	International Journal of Molecular Sciences
institution	Universidad Tecnológica de Bolívar
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spelling	Hernández Fernández, Joaquinc9c120ef-5174-40a7-b55e-d858079b16cePuello-Polo, Esneyderc7c2c83b-c3c0-4db0-a37b-0e98f7da05c0Marquez, Edgar89b04eaf-a0a4-4a6c-95fe-30b68a6ed20d2023-10-03T14:03:55Z2023-10-03T14:03:55Z2023-09-212023-10-02Hernández-Fernández, J.; Puello-Polo, E.; Márquez, E. Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis. Int. J. Mol. Sci. 2023, 24, 14368. https://doi.org/10.3390/ijms241814368.https://hdl.handle.net/20.500.12585/12540https://doi.org/10.3390/ijms241814368Universidad Tecnológica de BolívarRepositorio Universidad Tecnológica de BolívarIn this experimental–theoretical study, the effect of furan on Ziegler–Natta catalyst produc tivity, 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 the availability for propylene polymerization. The experimental data revealed that the presence of furan significantly reduced the productivity of the ZN catalyst by 10, 20, and 41% for concentrations of 6, 12.23, and 25.03 ppm furan, respectively. In addition, a proportional relationship was observed between the furan concentration and the MFI melt index of the polymer, where the higher the furan concentration, the higher the MFI. Likewise, the presence of furan negatively affected the mechanical properties of polypropylene, especially the impact Izod value, with percentage decreases of 9, 18, and 22% for concentrations of 6, 12.23, and 25.03 ppm furan, respectivelyUniversidad Tecnológica de Bolivar, Universidad de Cartagena, Universidad de la Costa12application/pdfenghttp://creativecommons.org/publicdomain/zero/1.0/info:eu-repo/semantics/openAccessCC0 1.0 Universalhttp://purl.org/coar/access_right/c_abf2International Journal of Molecular SciencesExperimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesisinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85FuranZiegler–Natta catalystPolypropylene synthesisFlow rateDensity functional theory (DFT)Mechanical propertiesAdsorption affinityLEMBCartagena de IndiasCampus TecnológicoInvestigadoresBora, R.R.; Wang, R.; You, F. 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Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis

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