A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries
The identification of potential cathode materials is a must for the development of a new calcium-ion based battery technology. In this work, we have first explored the electrochemical behavior of marokite-CaMn2O4 but the experimental attempts to deinsert Ca ion from this compound failed. First-princ...
| Autores: | , , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Fecha de publicación: | 2016 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/104745 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/104745 |
| Access Level: | acceso abierto |
| Palabra clave: | 544 544.6 Electric batteries Electrodes High pressure Transition Magnesium Cathodes Oxide Ions Química física (Física) 2210 Química Física 2210.05 Electroquímica |
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A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteriesArroyo De Dompablo, María ElenaKrich, ChristopherNava Avendano, JessicaBiskup Zaja, NevenkoPalacin, M. RosaBarde, Fanny544544.6Electric batteriesElectrodesHigh pressureTransitionMagnesiumCathodesOxideIonsQuímica física (Física)2210 Química Física2210.05 ElectroquímicaThe identification of potential cathode materials is a must for the development of a new calcium-ion based battery technology. In this work, we have first explored the electrochemical behavior of marokite-CaMn2O4 but the experimental attempts to deinsert Ca ion from this compound failed. First-principles calculations indicate that in terms of voltage and capacity, marokite-CaMn2O4 could sustain reversible Ca deinsertion reactions; half decalciation is predicted at an average voltage of 3.7 V with a volume variation of 6%. However, the calculated barriers for Ca diffusion are too high (1 eV), in agreement with the observed difficulty to deinsert Ca ion from the marokite structure. We have extended the computational investigation to two other CaMn2O4 polymorphs, the spinel and the CaFe2O4 structural types. Full Ca extraction from these CaMn2O4 polymorphs is predicted at an average voltage of 3.1 V, but with a large volume variation of around 20%. Structural factors limiting Ca diffusion in the three polymorphs are discussed and confronted with a previous computational investigation of the virtual-spinel [Ca](T)[Mn-2](O)O-4. Regardless the potential interest of [Ca](T)[Mn-2](O)O-4 as cathode for Ca ion batteries, calculations suggests that the synthesis of this compound would hardly be feasible. The present results unravel the bottlenecks associated with the design of feasible intercalation Ca electrode materials, and allow proposing guidelines for future research.American Chemical SocietyUniversidad Complutense de Madrid20162016-09-2820162016-09-28journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/104745reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)InglésengAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016 SEV- 2015-0496open accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/1047452026-06-02T12:44:21Z |
| dc.title.none.fl_str_mv |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| title |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| spellingShingle |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries Arroyo De Dompablo, María Elena 544 544.6 Electric batteries Electrodes High pressure Transition Magnesium Cathodes Oxide Ions Química física (Física) 2210 Química Física 2210.05 Electroquímica |
| title_short |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| title_full |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| title_fullStr |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| title_full_unstemmed |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| title_sort |
A joint computational and experimental evaluation of CaMn_2 O_4 polymorphs as cathode materials for Ca Ion batteries |
| dc.creator.none.fl_str_mv |
Arroyo De Dompablo, María Elena Krich, Christopher Nava Avendano, Jessica Biskup Zaja, Nevenko Palacin, M. Rosa Barde, Fanny |
| author |
Arroyo De Dompablo, María Elena |
| author_facet |
Arroyo De Dompablo, María Elena Krich, Christopher Nava Avendano, Jessica Biskup Zaja, Nevenko Palacin, M. Rosa Barde, Fanny |
| author_role |
author |
| author2 |
Krich, Christopher Nava Avendano, Jessica Biskup Zaja, Nevenko Palacin, M. Rosa Barde, Fanny |
| author2_role |
author author author author author |
| dc.contributor.none.fl_str_mv |
Universidad Complutense de Madrid |
| dc.subject.none.fl_str_mv |
544 544.6 Electric batteries Electrodes High pressure Transition Magnesium Cathodes Oxide Ions Química física (Física) 2210 Química Física 2210.05 Electroquímica |
| topic |
544 544.6 Electric batteries Electrodes High pressure Transition Magnesium Cathodes Oxide Ions Química física (Física) 2210 Química Física 2210.05 Electroquímica |
| description |
The identification of potential cathode materials is a must for the development of a new calcium-ion based battery technology. In this work, we have first explored the electrochemical behavior of marokite-CaMn2O4 but the experimental attempts to deinsert Ca ion from this compound failed. First-principles calculations indicate that in terms of voltage and capacity, marokite-CaMn2O4 could sustain reversible Ca deinsertion reactions; half decalciation is predicted at an average voltage of 3.7 V with a volume variation of 6%. However, the calculated barriers for Ca diffusion are too high (1 eV), in agreement with the observed difficulty to deinsert Ca ion from the marokite structure. We have extended the computational investigation to two other CaMn2O4 polymorphs, the spinel and the CaFe2O4 structural types. Full Ca extraction from these CaMn2O4 polymorphs is predicted at an average voltage of 3.1 V, but with a large volume variation of around 20%. Structural factors limiting Ca diffusion in the three polymorphs are discussed and confronted with a previous computational investigation of the virtual-spinel [Ca](T)[Mn-2](O)O-4. Regardless the potential interest of [Ca](T)[Mn-2](O)O-4 as cathode for Ca ion batteries, calculations suggests that the synthesis of this compound would hardly be feasible. The present results unravel the bottlenecks associated with the design of feasible intercalation Ca electrode materials, and allow proposing guidelines for future research. |
| publishDate |
2016 |
| dc.date.none.fl_str_mv |
2016 2016-09-28 2016 2016-09-28 |
| dc.type.none.fl_str_mv |
journal article http://purl.org/coar/resource_type/c_6501 AM http://purl.org/coar/version/c_ab4af688f83e57aa |
| dc.type.openaire.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| dc.identifier.none.fl_str_mv |
https://hdl.handle.net/20.500.14352/104745 |
| url |
https://hdl.handle.net/20.500.14352/104745 |
| dc.language.none.fl_str_mv |
Inglés eng |
| language_invalid_str_mv |
Inglés |
| language |
eng |
| dc.relation.none.fl_str_mv |
Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016 SEV- 2015-0496 |
| dc.rights.none.fl_str_mv |
open access http://purl.org/coar/access_right/c_abf2 |
| dc.rights.openaire.fl_str_mv |
info:eu-repo/semantics/openAccess |
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open access http://purl.org/coar/access_right/c_abf2 |
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openAccess |
| dc.format.none.fl_str_mv |
application/pdf |
| dc.publisher.none.fl_str_mv |
American Chemical Society |
| publisher.none.fl_str_mv |
American Chemical Society |
| dc.source.none.fl_str_mv |
reponame:Docta Complutense instname:Universidad Complutense de Madrid (UCM) |
| instname_str |
Universidad Complutense de Madrid (UCM) |
| reponame_str |
Docta Complutense |
| collection |
Docta Complutense |
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|
| repository.mail.fl_str_mv |
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1869423360271712256 |
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15.300724 |