Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)

ilustraciones, diagramas

Autores:: Salas Guerrero, Luis Felipe

Tipo de recurso:

Fecha de publicación:: 2024

Institución:: Universidad Nacional de Colombia

Repositorio:: Universidad Nacional de Colombia

Idioma:: eng

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network_acronym_str	UNACIONAL2
network_name_str	Universidad Nacional de Colombia
repository_id_str
dc.title.eng.fl_str_mv	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
dc.title.translated.spa.fl_str_mv	Impacto de la funcionalización con metales y el espacio interlaminar en la adsorción de hidrógeno sobre grafeno evaluado con simulación Monte Carlo Gran Canónico (GCMC)
title	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
spellingShingle	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC) 660 - Ingeniería química::666 - Cerámica y tecnologías afines Adsorción Grafeno Almacenamiento de hidrógeno Monte Carlo Gran Canónico Adsorption Graphene Hydrogen storage Grand Canonical Monte Carlo Química experimental Química inorgánica Tecnología de materiales Experimental chemistry Inorganic chemistry Materials engineering
title_short	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
title_full	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
title_fullStr	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
title_full_unstemmed	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
title_sort	Effect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)
dc.creator.fl_str_mv	Salas Guerrero, Luis Felipe
dc.contributor.advisor.spa.fl_str_mv	Orozco Alvarado, Gustavo Adolfo
dc.contributor.author.spa.fl_str_mv	Salas Guerrero, Luis Felipe
dc.contributor.researchgroup.spa.fl_str_mv	Grupo de Investigación en Procesos Químicos y Bioquímicos
dc.contributor.orcid.spa.fl_str_mv	Salas Guerrero, Luis Felipe [0000-0002-1457-8706]
dc.contributor.cvlac.spa.fl_str_mv	Salas Guerrero, Luis Felipe [1026299113]
dc.contributor.scopus.spa.fl_str_mv	Salas-Guerrero, Luis F. [58035032700]
dc.subject.ddc.spa.fl_str_mv	660 - Ingeniería química::666 - Cerámica y tecnologías afines
topic	660 - Ingeniería química::666 - Cerámica y tecnologías afines Adsorción Grafeno Almacenamiento de hidrógeno Monte Carlo Gran Canónico Adsorption Graphene Hydrogen storage Grand Canonical Monte Carlo Química experimental Química inorgánica Tecnología de materiales Experimental chemistry Inorganic chemistry Materials engineering
dc.subject.proposal.spa.fl_str_mv	Adsorción Grafeno Almacenamiento de hidrógeno Monte Carlo Gran Canónico
dc.subject.proposal.eng.fl_str_mv	Adsorption Graphene Hydrogen storage Grand Canonical Monte Carlo
dc.subject.unesco.spa.fl_str_mv	Química experimental Química inorgánica Tecnología de materiales
dc.subject.unesco.eng.fl_str_mv	Experimental chemistry Inorganic chemistry Materials engineering
description	ilustraciones, diagramas
publishDate	2024
dc.date.accessioned.none.fl_str_mv	2024-04-02T01:31:37Z
dc.date.available.none.fl_str_mv	2024-04-02T01:31:37Z
dc.date.issued.none.fl_str_mv	2024
dc.type.spa.fl_str_mv	Trabajo de grado - Maestría
dc.type.driver.spa.fl_str_mv	info:eu-repo/semantics/masterThesis
dc.type.version.spa.fl_str_mv	info:eu-repo/semantics/acceptedVersion
dc.type.content.spa.fl_str_mv	Text
dc.type.redcol.spa.fl_str_mv	http://purl.org/redcol/resource_type/TM
status_str	acceptedVersion
dc.identifier.uri.none.fl_str_mv	https://repositorio.unal.edu.co/handle/unal/85839
dc.identifier.instname.spa.fl_str_mv	Universidad Nacional de Colombia
dc.identifier.reponame.spa.fl_str_mv	Repositorio Institucional Universidad Nacional de Colombia
dc.identifier.repourl.spa.fl_str_mv	https://repositorio.unal.edu.co/
url	https://repositorio.unal.edu.co/handle/unal/85839 https://repositorio.unal.edu.co/
identifier_str_mv	Universidad Nacional de Colombia Repositorio Institucional Universidad Nacional de Colombia
dc.language.iso.spa.fl_str_mv	eng
language	eng
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spelling	Reconocimiento 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Orozco Alvarado, Gustavo Adolfo869ebab98f073cb506305d69d50e98e8600Salas Guerrero, Luis Felipeef709d368d8c184257336791c2c166e8600Grupo de Investigación en Procesos Químicos y BioquímicosSalas Guerrero, Luis Felipe [0000-0002-1457-8706]Salas Guerrero, Luis Felipe [1026299113]Salas-Guerrero, Luis F. [58035032700]2024-04-02T01:31:37Z2024-04-02T01:31:37Z2024https://repositorio.unal.edu.co/handle/unal/85839Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/ilustraciones, diagramasEl hidrógeno puede desempeñar un papel significativo en la transición energética, ya que transporta una gran cantidad de energía por unidad de masa y puede producirse utilizando energías renovables. Por lo tanto, puede utilizarse como combustible de bajo carbono para el transporte y la movilidad. Sin embargo, un cuello de botella clave para la implementación masiva del hidrógeno como vector energético es su almacenamiento. Una solución potencial es el desarrollo de materiales adsorbentes para nuevos sistemas de almacenamiento. En particular, el grafeno de pocas capas (FLG) es un candidato para funcionar como base para nuevos materiales adsorbentes. En este trabajo, se explora el efecto de las características morfológicas y la funcionalización de este material con litio y calcio en la adsorción de hidrógeno mediante simulación molecular. La investigación permite obtener información sobre los fenómenos de adsorción. Los resultados de este trabajo proporcionan un análisis sistemático utilizando simulaciones de Monte Carlo Gran Canónico (GCMC). Se demuestra que el modelo puede predecir adecuadamente las isotermas experimentales y se desarrolla un modelo fácil de aplicar para predecir la morfología característica a partir de las isotermas de hidrógeno. También se muestra que existe un efecto no lineal y sinérgico entre el tamaño característico de los poros del material y el nivel de funcionalización con átomos metálicos. La cobertura metálica puede aumentar la adsorción hasta cuatro veces en comparación con el material no funcionalizado, y el efecto es mayor a bajas presiones. Finalmente, se concluye que el material funcionalizado puede alcanzar y superar el objetivo de 65 mg/g a 100 bar y 77 K, lo que muestra aplicaciones potenciales para el almacenamiento de hidrógeno a temperaturas más altas que el punto de condensación y presiones moderadas. (Texto tomado de la fuente).Hydrogen can play a significant role in the energy transition due to its ability to transport a large amount of energy per unit of mass and its potential to be produced using renewable energies. Consequently, it can be used as a low-carbon fuel for transportation. However, a key bottleneck to the widespread implementation of hydrogen as an energy vector is its storage. A potential solution lies in the development of adsorbent materials for new storage systems. Specifically, Few Layers Graphene (FLG) is considered a candidate to serve as a template for adsorptive materials. In this study, the effects of the morphological characteristics and functionalization of FLG with lithium and calcium on hydrogen adsorption are explored using molecular simulation. This investigation provides insights into the adsorption phenomena. The results of this study offer a systematic analysis using Grand Canonical Monte Carlo (GCMC) simulations. It is demonstrated that the model can accurately predict experimental isotherms, and an easy-to-apply model is developed to predict the characteristic morphology from hydrogen isotherms. Additionally, a non-linear and synergistic effect is observed between the characteristic pore size of the material and the level of functionalization with metallic atoms. The metallic coverage can increase adsorption up to four times compared to the non-functionalized material, with the most significant effect observed at low pressures. Hence, the functionalized material can achieve and surpass the target of 65 mg/g at 100 bar and 77 K, indicating potential applications for hydrogen storage at temperatures higher than the boiling point and moderate pressures.Texto en inglésMaestríaMagíster en Ingeniería - Ingeniería QuímicaCatalytical and petrochemical processesx, 74 páginasapplication/pdfengUniversidad Nacional de ColombiaBogotá - Ingeniería - Maestría en Ingeniería - Ingeniería QuímicaFacultad de IngenieríaBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá660 - Ingeniería química::666 - Cerámica y tecnologías afinesAdsorciónGrafenoAlmacenamiento de hidrógenoMonte Carlo Gran CanónicoAdsorptionGrapheneHydrogen storageGrand Canonical Monte CarloQuímica experimentalQuímica inorgánicaTecnología de materialesExperimental chemistryInorganic chemistryMaterials engineeringEffect of metallic functionalization and interlaminar space on the hydrogen adsorption over graphene via Grand Canonical Monte Carlo (GCMC)Impacto de la funcionalización con metales y el espacio interlaminar en la adsorción de hidrógeno sobre grafeno evaluado con simulación Monte Carlo Gran Canónico (GCMC)Trabajo de grado - Maestríainfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/acceptedVersionTexthttp://purl.org/redcol/resource_type/TMGiulio Guandalini and Stefano Campanari. 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ISSN 0034-4885. doi: 10.1088/0034-4885/75/9/094501.InvestigadoresLICENSElicense.txtlicense.txttext/plain; charset=utf-85879https://repositorio.unal.edu.co/bitstream/unal/85839/1/license.txteb34b1cf90b7e1103fc9dfd26be24b4aMD51ORIGINALDocumentoFinal.pdfDocumentoFinal.pdfTesis de Maestría en Ingeniería - Ingeniería Químicaapplication/pdf11987950https://repositorio.unal.edu.co/bitstream/unal/85839/2/DocumentoFinal.pdf49bf96b72612b1c9b1d520fca9da2b74MD52THUMBNAILDocumentoFinal.pdf.jpgDocumentoFinal.pdf.jpgGenerated Thumbnailimage/jpeg5480https://repositorio.unal.edu.co/bitstream/unal/85839/3/DocumentoFinal.pdf.jpgdb0d3e2562ea000c3b0d59053f19d638MD53unal/85839oai:repositorio.unal.edu.co:unal/858392024-08-23 23:11:33.145Repositorio Institucional Universidad Nacional de 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