Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage

Magnesium based alloys containing scandium and yttrium are promising materials for hydrogen storage devices due to the hydrogen absorption and desorption kinetic and thermodynamic properties, results showing the reversibility of the hydrogenation reaction and leads to a long-lasting energy source. N...

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Autores:
Ferraro, Franklin
Barboza, Cristina A
Osorio, Edison
Tipo de recurso:
Article of investigation
Fecha de publicación:
2023
Institución:
Universidad de Ibagué
Repositorio:
Repositorio Universidad de Ibagué
Idioma:
eng
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oai:repositorio.unibague.edu.co:20.500.12313/5518
Acceso en línea:
https://hdl.handle.net/20.500.12313/5518
https://www.sciencedirect.com/science/article/pii/S0009261422008971
Palabra clave:
MgEH (E = Sc y Y) - Análisis de enlace químico
Almacenamiento de hidrógeno
EDA-NOCV
Hydrogen storage
QTAIM
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id UNIBAGUE2_3b71d63049416f58cfb7c20b6a60d1b6
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network_acronym_str UNIBAGUE2
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dc.title.eng.fl_str_mv Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
title Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
spellingShingle Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
MgEH (E = Sc y Y) - Análisis de enlace químico
Almacenamiento de hidrógeno
EDA-NOCV
Hydrogen storage
QTAIM
title_short Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
title_full Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
title_fullStr Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
title_full_unstemmed Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
title_sort Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage
dc.creator.fl_str_mv Ferraro, Franklin
Barboza, Cristina A
Osorio, Edison
dc.contributor.author.none.fl_str_mv Ferraro, Franklin
Barboza, Cristina A
Osorio, Edison
dc.subject.armarc.none.fl_str_mv MgEH (E = Sc y Y) - Análisis de enlace químico
Almacenamiento de hidrógeno
topic MgEH (E = Sc y Y) - Análisis de enlace químico
Almacenamiento de hidrógeno
EDA-NOCV
Hydrogen storage
QTAIM
dc.subject.proposal.eng.fl_str_mv EDA-NOCV
Hydrogen storage
QTAIM
description Magnesium based alloys containing scandium and yttrium are promising materials for hydrogen storage devices due to the hydrogen absorption and desorption kinetic and thermodynamic properties, results showing the reversibility of the hydrogenation reaction and leads to a long-lasting energy source. Nevertheless, to the best of our knowledge, there are no theoretical studies comparing the stability between Y and Sc-doped systems available in the literature. In this contribution, we report an analysis of stability and chemical bonding nature for a series of complexes MgEHn (E = Sc and Y, where n = 10 –16) with the aim to understand the nature of binding between a hydrogen molecule and the core system of the metal blend. The results obtained suggest that yttrium-bonded hydrogen molecules are more labile for a dehydrogenation step in comparison to those with scandium. Additionally, based on QTAIM and EDA-NOCV calculations, we conclude that alloys containing scandium are predicted to be more tightly bonded to H2 molecules than those with yttrium. Consequently, the dehydrogenation reaction would be more thermodynamically favorable for the latter.
publishDate 2023
dc.date.issued.none.fl_str_mv 2023-01-16
dc.date.accessioned.none.fl_str_mv 2025-08-21T21:50:58Z
dc.date.available.none.fl_str_mv 2025-08-21T21:50:58Z
dc.type.none.fl_str_mv Artículo de revista
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dc.type.content.none.fl_str_mv Text
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dc.identifier.citation.none.fl_str_mv Ferraro, F., Barboza, C. y Osorio, E. (2023). Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage. Chemical Physics Letters, 811. DOI: 10.1016/j.cplett.2022.140240
dc.identifier.doi.none.fl_str_mv 10.1016/j.cplett.2022.140240
dc.identifier.issn.none.fl_str_mv 00092614
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12313/5518
dc.identifier.url.none.fl_str_mv https://www.sciencedirect.com/science/article/pii/S0009261422008971
identifier_str_mv Ferraro, F., Barboza, C. y Osorio, E. (2023). Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage. Chemical Physics Letters, 811. DOI: 10.1016/j.cplett.2022.140240
10.1016/j.cplett.2022.140240
00092614
url https://hdl.handle.net/20.500.12313/5518
https://www.sciencedirect.com/science/article/pii/S0009261422008971
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.citationstartpage.none.fl_str_mv 140240
dc.relation.citationvolume.none.fl_str_mv 811
dc.relation.ispartofjournal.none.fl_str_mv Chemical Physics Letters
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spelling Ferraro, Franklin2e69f05f-7765-498a-9dae-bfe6fc2b2a60-1Barboza, Cristina Ade4f4f35-fd64-4989-ae3e-a2cd21bd6fc6-1Osorio, Edisone6d834e4-46ca-40f0-ab7c-630a35856901-12025-08-21T21:50:58Z2025-08-21T21:50:58Z2023-01-16Magnesium based alloys containing scandium and yttrium are promising materials for hydrogen storage devices due to the hydrogen absorption and desorption kinetic and thermodynamic properties, results showing the reversibility of the hydrogenation reaction and leads to a long-lasting energy source. Nevertheless, to the best of our knowledge, there are no theoretical studies comparing the stability between Y and Sc-doped systems available in the literature. In this contribution, we report an analysis of stability and chemical bonding nature for a series of complexes MgEHn (E = Sc and Y, where n = 10 –16) with the aim to understand the nature of binding between a hydrogen molecule and the core system of the metal blend. The results obtained suggest that yttrium-bonded hydrogen molecules are more labile for a dehydrogenation step in comparison to those with scandium. Additionally, based on QTAIM and EDA-NOCV calculations, we conclude that alloys containing scandium are predicted to be more tightly bonded to H2 molecules than those with yttrium. Consequently, the dehydrogenation reaction would be more thermodynamically favorable for the latter.application/pdfFerraro, F., Barboza, C. y Osorio, E. (2023). Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage. Chemical Physics Letters, 811. DOI: 10.1016/j.cplett.2022.14024010.1016/j.cplett.2022.14024000092614https://hdl.handle.net/20.500.12313/5518https://www.sciencedirect.com/science/article/pii/S0009261422008971engElsevier B.V.Países bajos140240811Chemical Physics LettersM. Höök, X. 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All rights are reserved, including those for text and data mining, AI training, and similar technologies.info:eu-repo/semantics/closedAccesshttp://purl.org/coar/access_right/c_14cbAtribución-NoComercial 4.0 Internacional (CC BY-NC 4.0)https://creativecommons.org/licenses/by-nc/4.0/https://www.sciencedirect.com/science/article/pii/S0009261422008971MgEH (E = Sc y Y) - Análisis de enlace químicoAlmacenamiento de hidrógenoEDA-NOCVHydrogen storageQTAIMChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storageArtículo de revistahttp://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Textinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionPublicationTEXTArtículo.pdf.txtArtículo.pdf.txtExtracted texttext/plain3190https://repositorio.unibague.edu.co/bitstreams/8f2220ab-a915-48ee-88e3-ff2311af7d9b/download1ce29986c5b5e0837e556e5da3b558d9MD53THUMBNAILArtículo.pdf.jpgArtículo.pdf.jpgIM Thumbnailimage/jpeg24513https://repositorio.unibague.edu.co/bitstreams/45f7bf49-09ab-444a-aaae-047825c433d8/download7f2f77f08159947278799b72b8264b47MD54LICENSElicense.txtlicense.txttext/plain; charset=utf-8134https://repositorio.unibague.edu.co/bitstreams/4a015bbf-fdf5-4238-8b84-c02c756ad423/download2fa3e590786b9c0f3ceba1b9656b7ac3MD51ORIGINALArtículo.pdfArtículo.pdfapplication/pdf135062https://repositorio.unibague.edu.co/bitstreams/a435bf7c-8c4d-42e6-876b-a7908a26af36/downloadace6115a55eb18158b65a4b33c5a63e9MD5220.500.12313/5518oai:repositorio.unibague.edu.co:20.500.12313/55182025-09-12 11:34:28.705https://creativecommons.org/licenses/by-nc/4.0/Copyright © 2025 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.https://repositorio.unibague.edu.coRepositorio Institucional Universidad de Ibaguébdigital@metabiblioteca.comQ3JlYXRpdmUgQ29tbW9ucyBBdHRyaWJ1dGlvbi1Ob25Db21tZXJjaWFsLU5vRGVyaXZhdGl2ZXMgNC4wIEludGVybmF0aW9uYWwgTGljZW5zZQ0KaHR0cHM6Ly9jcmVhdGl2ZWNvbW1vbnMub3JnL2xpY2Vuc2VzL2J5LW5jLW5kLzQuMC8=

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