Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes

Producción Científica

Detalles Bibliográficos
Autores: Granja del Río, Alejandra, Cabria Álvaro, Iván
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/78988
Acceso en línea:https://doi.org/10.1007/s10450-025-00641-4
https://uvadoc.uva.es/handle/10324/78988
Access Level:acceso abierto
Palabra clave:Estructuras metalorgánicas
Gran Canonical Monte Carlo
Almacenamiento de metano
Almacenamiento de hidrógeno
MOF basadas en Cu(I)
2210 Química Física
3315 Tecnología Metalúrgica
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spelling Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributesGranja del Río, AlejandraCabria Álvaro, IvánEstructuras metalorgánicasGran Canonical Monte CarloAlmacenamiento de metanoAlmacenamiento de hidrógenoMOF basadas en Cu(I)2210 Química Física3315 Tecnología MetalúrgicaProducción CientíficaMaterials capable of effectively storing and are essential for the enhancement of hydrogen and methane-based transportation. Metal-Organic Frameworks (MOFs) are strong contenders for meeting the gas storage targets of the Department of Energy (DOE). Many Cu(I)-based MOFs degrade in air and moisture. NU-2100, a newly developed Cu(I)-based MOF, shows air stability. The total and usable and storage capacities of NU-2100 at 298.15 K and 0.5–35 MPa are calculated and analyzed by means of Grand Canonical Monte Carlo (GCMC) studies. A comparative assessment is performed, including MOFs with similar metal compositions, pore size, density and porosity at 298.15 K and 25 MPa. The findings demonstrate that NU-2100 exhibits storage capacities that match or outperform the MOFs included in this investigation. The origin of these higher capacities is that the molecules interact with the atoms of NU-2100 in wider regions or pores than in the other MOFs. The autonomy range of a hydrogen and a methane vehicle containing NU-2100 are also calculated. A hydrogen or a methane vehicle storing the gas on this new material would reach the same autonomy as a vehicle storing the gas by compression, using a larger tank volume and lower pressures.Ministerio de Ciencia e Innovación (MCIN) / Agencia Estatal de Investigación (AEI): PGC2018-093745-B-I00Junta de Castilla y León / FEDER: VA124G18Open access funding provided by FEDER European Funds and the Junta de Castilla y León under the Research and Innovation Strategy for Smart Specialization (RIS3) of Castilla y León 2021-2027.Springer Nature2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://doi.org/10.1007/s10450-025-00641-4https://uvadoc.uva.es/handle/10324/78988reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://link.springer.com/article/10.1007/s10450-025-00641-4info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/oai:uvadoc.uva.es:10324/789882026-06-13T12:44:47Z
dc.title.none.fl_str_mv Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
title Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
spellingShingle Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
Granja del Río, Alejandra
Estructuras metalorgánicas
Gran Canonical Monte Carlo
Almacenamiento de metano
Almacenamiento de hidrógeno
MOF basadas en Cu(I)
2210 Química Física
3315 Tecnología Metalúrgica
title_short Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
title_full Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
title_fullStr Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
title_full_unstemmed Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
title_sort Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
dc.creator.none.fl_str_mv Granja del Río, Alejandra
Cabria Álvaro, Iván
author Granja del Río, Alejandra
author_facet Granja del Río, Alejandra
Cabria Álvaro, Iván
author_role author
author2 Cabria Álvaro, Iván
author2_role author
dc.subject.none.fl_str_mv Estructuras metalorgánicas
Gran Canonical Monte Carlo
Almacenamiento de metano
Almacenamiento de hidrógeno
MOF basadas en Cu(I)
2210 Química Física
3315 Tecnología Metalúrgica
topic Estructuras metalorgánicas
Gran Canonical Monte Carlo
Almacenamiento de metano
Almacenamiento de hidrógeno
MOF basadas en Cu(I)
2210 Química Física
3315 Tecnología Metalúrgica
description Producción Científica
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1007/s10450-025-00641-4
https://uvadoc.uva.es/handle/10324/78988
url https://doi.org/10.1007/s10450-025-00641-4
https://uvadoc.uva.es/handle/10324/78988
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://link.springer.com/article/10.1007/s10450-025-00641-4
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Springer Nature
publisher.none.fl_str_mv Springer Nature
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812455

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