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:
- Crystalline sodium alanate
Density Functional Theory
Hydrogen desorption
Phase Transitions
Titanium
- Rights
- openAccess
- License
- Atribución-NoComercial-SinDerivadas 2.5 Colombia
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| dc.title.spa.fl_str_mv |
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 Crystalline sodium alanate Density Functional Theory Hydrogen desorption Phase Transitions Titanium |
| 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.none.fl_str_mv |
Crystalline sodium alanate Density Functional Theory Hydrogen desorption Phase Transitions Titanium |
| topic |
Crystalline sodium alanate Density Functional Theory Hydrogen desorption Phase Transitions Titanium |
| 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. |
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2005 |
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2005 |
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2020-01-16T17:14:50Z |
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2020-01-16T17:14:50Z |
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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 |
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http://hdl.handle.net/10495/13304 |
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eng |
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eng |
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Appl. Phys. Lett. |
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Atribución-NoComercial-SinDerivadas 2.5 Colombia |
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info:eu-repo/semantics/openAccess |
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http://creativecommons.org/licenses/by-nc-nd/2.5/co/ |
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American Institute of Physics |
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Estados Unidos |
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Universidad de Antioquia |
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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 Unidosinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARTArtículo de investigaciónhttp://purl.org/coar/version/c_970fb48d4fbd8a85Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/co/http://purl.org/coar/access_right/c_abf2https://creativecommons.org/licenses/by-nc-nd/4.0/Crystalline sodium alanateDensity Functional TheoryHydrogen desorptionPhase TransitionsTitaniumRole of titanium in hydrogen desorption in crystalline sodium alanateAppl. Phys. Lett.Applied Physics Letters51913519168625ORIGINALOsorioJorge_2005_Roletitaniumhydrogen.pdfOsorioJorge_2005_Roletitaniumhydrogen.pdfArtículo de investigaciónapplication/pdf429445http://bibliotecadigital.udea.edu.co/bitstream/10495/13304/1/OsorioJorge_2005_Roletitaniumhydrogen.pdfab89d5ff0f11c4eb5d9954a1d3cfb8a9MD51CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://bibliotecadigital.udea.edu.co/bitstream/10495/13304/2/license_url4afdbb8c545fd630ea7db775da747b2fMD52license_textlicense_texttext/html; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/13304/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/13304/4/license_rdfd41d8cd98f00b204e9800998ecf8427eMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://bibliotecadigital.udea.edu.co/bitstream/10495/13304/5/license.txt8a4605be74aa9ea9d79846c1fba20a33MD5510495/13304oai:bibliotecadigital.udea.edu.co:10495/133042021-05-16 11:47:55.405Repositorio Institucional Universidad de Antioquiaandres.perez@udea.edu.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 |