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...
- Autores:
-
Ferraro, Franklin
Barboza, Cristina A.
Osorio, Edison
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2022
- Institución:
- Universidad de Ibagué
- Repositorio:
- Repositorio Universidad de Ibagué
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.unibague.edu.co:20.500.12313/3884
- Acceso en línea:
- https://hdl.handle.net/20.500.12313/3884
- Palabra clave:
- EDA-NOCV
Hydrogen storage
QTAIM
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- openAccess
- License
- http://purl.org/coar/access_right/c_abf2
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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 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.proposal.eng.fl_str_mv |
EDA-NOCV Hydrogen storage QTAIM |
| topic |
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 |
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2022 |
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2022-11-30 |
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2023-10-27T16:04:26Z |
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2023-10-27T16:04:26Z |
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Artículo de revista |
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Franklin Ferraro, Cristina A. Barboza, Edison Osorio, Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage, Chemical Physics Letters, Volume 811, 2023, 140240, ISSN 0009-2614, https://doi.org/10.1016/j.cplett.2022.140240. (https://www.sciencedirect.com/science/article/pii/S0009261422008971) |
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00092614 |
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https://hdl.handle.net/20.500.12313/3884 |
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Franklin Ferraro, Cristina A. Barboza, Edison Osorio, Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage, Chemical Physics Letters, Volume 811, 2023, 140240, ISSN 0009-2614, https://doi.org/10.1016/j.cplett.2022.140240. (https://www.sciencedirect.com/science/article/pii/S0009261422008971) 00092614 |
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https://hdl.handle.net/20.500.12313/3884 |
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eng |
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eng |
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140240 |
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811 |
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Chemical Physics Letters |
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Ferraro, Franklin2e69f05f-7765-498a-9dae-bfe6fc2b2a60-1Barboza, Cristina A.de4f4f35-fd64-4989-ae3e-a2cd21bd6fc6-1Osorio, Edisone6d834e4-46ca-40f0-ab7c-630a35856901-12023-10-27T16:04:26Z2023-10-27T16:04:26Z2022-11-30Magnesium 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 latter1 páginaapplication/pdfFranklin Ferraro, Cristina A. Barboza, Edison Osorio, Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage, Chemical Physics Letters, Volume 811, 2023, 140240, ISSN 0009-2614, https://doi.org/10.1016/j.cplett.2022.140240. (https://www.sciencedirect.com/science/article/pii/S0009261422008971)00092614https://hdl.handle.net/20.500.12313/3884engPaíses Bajos91402401811Chemical Physics LettersM. Höök, X. 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Res., 21 (1988), pp. 120-128, 10.1021/AR00147A005/ASSET/AR00147A005.FP.PNG_V03info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)https://creativecommons.org/licenses/by-nc-nd/4.0/https://www.sciencedirect.com/science/article/pii/S0009261422008971EDA-NOCVHydrogen storageQTAIMChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storageArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/publishedVersionPublicationTEXTChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage - 1-s2.0-S0009261422008971-main.pdf.txtChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage - 1-s2.0-S0009261422008971-main.pdf.txtExtracted texttext/plain5215https://repositorio.unibague.edu.co/bitstreams/8f0658dd-bd7c-4086-9291-7ad5ae8d2f23/downloadbf62b833d95483c0f8b9dadf242a5b2bMD53THUMBNAILChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage - 1-s2.0-S0009261422008971-main.pdf.jpgChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage - 1-s2.0-S0009261422008971-main.pdf.jpgGenerated Thumbnailimage/jpeg9978https://repositorio.unibague.edu.co/bitstreams/5e5fffad-d010-4737-b1b7-6ff9e3f6e21a/download457dd650b01c21a8eb7b7077591b30e8MD54LICENSElicense.txtlicense.txttext/plain; charset=utf-8134https://repositorio.unibague.edu.co/bitstreams/d050be21-68e8-4aeb-8939-431f6906f858/download2fa3e590786b9c0f3ceba1b9656b7ac3MD52ORIGINALChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage - 1-s2.0-S0009261422008971-main.pdfChemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage - 1-s2.0-S0009261422008971-main.pdfapplication/pdf257284https://repositorio.unibague.edu.co/bitstreams/dc13c2cc-100e-4fb2-b0d9-18b200d29dbb/downloadeecf5f80cf147d1c197c1de44ecc161dMD5120.500.12313/3884oai:repositorio.unibague.edu.co:20.500.12313/38842023-10-28 03:00:32.864https://creativecommons.org/licenses/by-nc-nd/4.0/https://repositorio.unibague.edu.coRepositorio Institucional Universidad de Ibaguébdigital@metabiblioteca.comQ3JlYXRpdmUgQ29tbW9ucyBBdHRyaWJ1dGlvbi1Ob25Db21tZXJjaWFsLU5vRGVyaXZhdGl2ZXMgNC4wIEludGVybmF0aW9uYWwgTGljZW5zZQ0KaHR0cHM6Ly9jcmVhdGl2ZWNvbW1vbnMub3JnL2xpY2Vuc2VzL2J5LW5jLW5kLzQuMC8= |