Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis

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 polypr...

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

Tipo de recurso:

Fecha de publicación:: 2024

Institución:: Universidad Tecnológica de Bolívar

Repositorio:: Repositorio Institucional UTB

Idioma:: eng

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dc.title.spa.fl_str_mv	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
title	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
spellingShingle	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis CO2 CO O2 MgCl2 surface Ziegler–Natta catalyst Density functional theory Polypropylene Productivity LEMB
title_short	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
title_full	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
title_fullStr	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
title_full_unstemmed	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis
title_sort	Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of 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	CO2 CO O2 MgCl2 surface Ziegler–Natta catalyst Density functional theory Polypropylene Productivity
topic	CO2 CO O2 MgCl2 surface Ziegler–Natta catalyst Density functional theory Polypropylene Productivity LEMB
dc.subject.armarc.none.fl_str_mv	LEMB
description	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.
publishDate	2024
dc.date.accessioned.none.fl_str_mv	2024-04-16T13:05:21Z
dc.date.available.none.fl_str_mv	2024-04-16T13:05:21Z
dc.date.issued.none.fl_str_mv	2024-02-23
dc.date.submitted.none.fl_str_mv	2024-04-15
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dc.identifier.citation.spa.fl_str_mv	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
dc.identifier.uri.none.fl_str_mv	https://hdl.handle.net/20.500.12585/12663
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. 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 Universidad Tecnológica de Bolívar Repositorio Universidad Tecnológica de Bolívar
url	https://hdl.handle.net/20.500.12585/12663
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	Polymers
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-30b68a6ed20d2024-04-16T13:05:21Z2024-04-16T13:05:21Z2024-02-232024-04-15Hernández-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/polym16050605https://hdl.handle.net/20.500.12585/12663Universidad Tecnológica de BolívarRepositorio Universidad Tecnológica de BolívarThis 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.Universidad Tecnológica de Bolivar, Universidad de Cartagena, Universidad de la Costa19application/pdfenghttp://creativecommons.org/publicdomain/zero/1.0/info:eu-repo/semantics/openAccessCC0 1.0 Universalhttp://purl.org/coar/access_right/c_abf2PolymersStudy of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesisinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85CO2COO2MgCl2 surfaceZiegler–Natta catalystDensity functional theoryPolypropyleneProductivityLEMBCartagena de IndiasCampus TecnológicoInvestigadoresAizenshtein, E.M.; Efremov, V.N. 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Study of the Chemical Activities of Carbon Monoxide, Carbon Dioxide, and Oxygen Traces as Critical Inhibitors of Polypropylene Synthesis

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