Role of titanium in hydrogen desorption in crystalline sodium alanate
ABSTRACT: The role of Ti in improving the thermodynamics of hydrogen desorption in crystalline sodium alanate sNaAlH4d has been investigated by using the density functional theory. The total energy calculations reveal that Ti prefers to occupy the Na site over that of the Al site when the atomic ene...
- Autores:
-
Graca Araujo, Carlos Moyses
Ahuja, Rajeev
Osorio Guillén, Jorge Mario
Jena, Puru
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2005
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/13304
- Acceso en línea:
- http://hdl.handle.net/10495/13304
- Palabra clave:
- Titanio
Titanium
Hidrógeno
Hydrogen
Sodio
Sodium
Alanato de sodio cristalino
http://aims.fao.org/aos/agrovoc/c_32704
http://aims.fao.org/aos/agrovoc/c_3724
http://aims.fao.org/aos/agrovoc/c_7145
- Rights
- openAccess
- License
- https://creativecommons.org/licenses/by-nc-nd/4.0/
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Role of titanium in hydrogen desorption in crystalline sodium alanate |
| title |
Role of titanium in hydrogen desorption in crystalline sodium alanate |
| spellingShingle |
Role of titanium in hydrogen desorption in crystalline sodium alanate Titanio Titanium Hidrógeno Hydrogen Sodio Sodium Alanato de sodio cristalino http://aims.fao.org/aos/agrovoc/c_32704 http://aims.fao.org/aos/agrovoc/c_3724 http://aims.fao.org/aos/agrovoc/c_7145 |
| title_short |
Role of titanium in hydrogen desorption in crystalline sodium alanate |
| title_full |
Role of titanium in hydrogen desorption in crystalline sodium alanate |
| title_fullStr |
Role of titanium in hydrogen desorption in crystalline sodium alanate |
| title_full_unstemmed |
Role of titanium in hydrogen desorption in crystalline sodium alanate |
| title_sort |
Role of titanium in hydrogen desorption in crystalline sodium alanate |
| dc.creator.fl_str_mv |
Graca Araujo, Carlos Moyses Ahuja, Rajeev Osorio Guillén, Jorge Mario Jena, Puru |
| dc.contributor.author.none.fl_str_mv |
Graca Araujo, Carlos Moyses Ahuja, Rajeev Osorio Guillén, Jorge Mario Jena, Puru |
| dc.subject.agrovoc.none.fl_str_mv |
Titanio Titanium Hidrógeno Hydrogen Sodio Sodium |
| topic |
Titanio Titanium Hidrógeno Hydrogen Sodio Sodium Alanato de sodio cristalino http://aims.fao.org/aos/agrovoc/c_32704 http://aims.fao.org/aos/agrovoc/c_3724 http://aims.fao.org/aos/agrovoc/c_7145 |
| dc.subject.proposal.spa.fl_str_mv |
Alanato de sodio cristalino |
| dc.subject.agrovocuri.none.fl_str_mv |
http://aims.fao.org/aos/agrovoc/c_32704 http://aims.fao.org/aos/agrovoc/c_3724 http://aims.fao.org/aos/agrovoc/c_7145 |
| description |
ABSTRACT: The role of Ti in improving the thermodynamics of hydrogen desorption in crystalline sodium alanate sNaAlH4d has been investigated by using the density functional theory. The total energy calculations reveal that Ti prefers to occupy the Na site over that of the Al site when the atomic energies are used as the reference. However, the use of the cohesive energies of Al, Na, and Ti leads to the Al site being the least unfavorable one. Irrespective of whether Ti occupies the Na or the Al site, the energy necessary to remove a hydrogen atom from Ti substituted sodium alanate is significantly lowered from that of the pure alanate. The understanding gained here may help in designing hydrogen storage materials suitable for industrial applications. |
| publishDate |
2005 |
| dc.date.issued.none.fl_str_mv |
2005 |
| dc.date.accessioned.none.fl_str_mv |
2020-01-16T17:14:50Z |
| dc.date.available.none.fl_str_mv |
2020-01-16T17:14:50Z |
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Artículo de investigación |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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https://purl.org/redcol/resource_type/ART |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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info:eu-repo/semantics/article |
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C.M. Araujo, R. Ahuja, J.M. Osorio Guillén, and P. Jena, “Role of titanium in hydrogen desorption in crystalline sodium alanate” Appl. Phys. Lett. vol 86. no 25. pp. 51913-51916, 2005. https://doi.org/10.1063/1.1953882 |
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0003-6951 |
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http://hdl.handle.net/10495/13304 |
| dc.identifier.doi.none.fl_str_mv |
10.1063/1.1953882 |
| dc.identifier.eissn.none.fl_str_mv |
1077-3118 |
| identifier_str_mv |
C.M. Araujo, R. Ahuja, J.M. Osorio Guillén, and P. Jena, “Role of titanium in hydrogen desorption in crystalline sodium alanate” Appl. Phys. Lett. vol 86. no 25. pp. 51913-51916, 2005. https://doi.org/10.1063/1.1953882 0003-6951 10.1063/1.1953882 1077-3118 |
| url |
http://hdl.handle.net/10495/13304 |
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eng |
| language |
eng |
| dc.relation.ispartofjournalabbrev.spa.fl_str_mv |
Appl. Phys. Lett. |
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51916 |
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25 |
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51913 |
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86 |
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Applied Physics Letters |
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Graca Araujo, Carlos MoysesAhuja, RajeevOsorio Guillén, Jorge MarioJena, Puru2020-01-16T17:14:50Z2020-01-16T17:14:50Z2005C.M. Araujo, R. Ahuja, J.M. Osorio Guillén, and P. Jena, “Role of titanium in hydrogen desorption in crystalline sodium alanate” Appl. Phys. Lett. vol 86. no 25. pp. 51913-51916, 2005. https://doi.org/10.1063/1.19538820003-6951http://hdl.handle.net/10495/1330410.1063/1.19538821077-3118ABSTRACT: The role of Ti in improving the thermodynamics of hydrogen desorption in crystalline sodium alanate sNaAlH4d has been investigated by using the density functional theory. The total energy calculations reveal that Ti prefers to occupy the Na site over that of the Al site when the atomic energies are used as the reference. However, the use of the cohesive energies of Al, Na, and Ti leads to the Al site being the least unfavorable one. Irrespective of whether Ti occupies the Na or the Al site, the energy necessary to remove a hydrogen atom from Ti substituted sodium alanate is significantly lowered from that of the pure alanate. The understanding gained here may help in designing hydrogen storage materials suitable for industrial applications.application/pdfengAmerican Institute of PhysicsEstados Unidoshttps://creativecommons.org/licenses/by-nc-nd/4.0/http://creativecommons.org/licenses/by-nc-nd/2.5/co/Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Role of titanium in hydrogen desorption in crystalline sodium alanateArtículo de investigaciónhttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionTitanioTitaniumHidrógenoHydrogenSodioSodiumAlanato de sodio cristalinohttp://aims.fao.org/aos/agrovoc/c_32704http://aims.fao.org/aos/agrovoc/c_3724http://aims.fao.org/aos/agrovoc/c_7145Appl. Phys. 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