Evaluation of cobalt oxides for calcium battery cathode applications

The identification of potential cathode materials is a requirement for the development of a rechargeable calcium based battery technology. In this work, we use Density Functional Theory (DFT) calculations to explore the electrode characteristics of three ternary calcium cobalt oxides with distinct C...

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Detalles Bibliográficos
Autores: Torres, Arturo, Barde, F., Arroyo De Dompablo, María Elena
Tipo de recurso: artículo
Fecha de publicación:2019
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/12310
Acceso en línea:https://hdl.handle.net/20.500.14352/12310
Access Level:acceso abierto
Palabra clave:546
544
542
Calcium battery
Intercalation
Ca2Co2O5
Ca3Co4O9
Ca3Co2O6
Cristalografía (Química)
Materiales
Química inorgánica (Química)
2211.04 Cristalografía
3312 Tecnología de Materiales
2303 Química Inorgánica
id ES_fba112435dfbe34fe6a7a20c67f5f79f
oai_identifier_str oai:docta.ucm.es:20.500.14352/12310
network_acronym_str ES
network_name_str España
repository_id_str
spelling Evaluation of cobalt oxides for calcium battery cathode applicationsEvaluación las aplicaciones de óxidos de cobalto como cátodo en baterías de calcioTorres, ArturoBarde, F.Arroyo De Dompablo, María Elena546544542Calcium batteryIntercalationCa2Co2O5Ca3Co4O9Ca3Co2O6Cristalografía (Química)MaterialesQuímica inorgánica (Química)2211.04 Cristalografía3312 Tecnología de Materiales2303 Química InorgánicaThe identification of potential cathode materials is a requirement for the development of a rechargeable calcium based battery technology. In this work, we use Density Functional Theory (DFT) calculations to explore the electrode characteristics of three ternary calcium cobalt oxides with distinct CoeO dimensionality: 3D-Ca2Co2O5 (brownmillerite type structure), 2D-Ca3Co4O9 (a misfit compound) and 1D-Ca3Co2O6 (K4CdCl6 structural type). For the three compounds calculations predict Co3+/Co4+ voltages in the 3–4 V range, with a volume variation below 8% upon Ca deinsertion. Further Co4+ oxidation is predicted at too high voltages not reachable in practice. The maximum specific capacities are therefore 192 mAh/g (Ca2Co2O5), 165 mAh/g (Ca3Co4O9) and 160 mAh/g (Ca3Co2O6). The potential application of Ca2Co2O5 is discarded based on a large energy barrier for Ca diffusion (1.3 eV). With energy barriers for Ca diffusion of 0.9 eV, the 2D and 1D oxides are appealing as low rate cathode materials. To complete a previous experimental investigation, we have analyzed the reversibility of the Ca deinterclation reaction of 1D-Ca3Co2O6. It is found that a phase transformation takes place upon decalciation driven by the change in the electronic configuration of Co ions (from High Spin-trigonal prismatic Co3+ to octahedral Low Spin-Co4+) and involving the Ca diffusion pathways.ElsevierUniversidad Complutense de Madrid20192019-01-0120192019-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/12310reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 3.0 Españahttps://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/123102026-06-02T12:44:21Z
dc.title.none.fl_str_mv Evaluation of cobalt oxides for calcium battery cathode applications
Evaluación las aplicaciones de óxidos de cobalto como cátodo en baterías de calcio
title Evaluation of cobalt oxides for calcium battery cathode applications
spellingShingle Evaluation of cobalt oxides for calcium battery cathode applications
Torres, Arturo
546
544
542
Calcium battery
Intercalation
Ca2Co2O5
Ca3Co4O9
Ca3Co2O6
Cristalografía (Química)
Materiales
Química inorgánica (Química)
2211.04 Cristalografía
3312 Tecnología de Materiales
2303 Química Inorgánica
title_short Evaluation of cobalt oxides for calcium battery cathode applications
title_full Evaluation of cobalt oxides for calcium battery cathode applications
title_fullStr Evaluation of cobalt oxides for calcium battery cathode applications
title_full_unstemmed Evaluation of cobalt oxides for calcium battery cathode applications
title_sort Evaluation of cobalt oxides for calcium battery cathode applications
dc.creator.none.fl_str_mv Torres, Arturo
Barde, F.
Arroyo De Dompablo, María Elena
author Torres, Arturo
author_facet Torres, Arturo
Barde, F.
Arroyo De Dompablo, María Elena
author_role author
author2 Barde, F.
Arroyo De Dompablo, María Elena
author2_role author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 546
544
542
Calcium battery
Intercalation
Ca2Co2O5
Ca3Co4O9
Ca3Co2O6
Cristalografía (Química)
Materiales
Química inorgánica (Química)
2211.04 Cristalografía
3312 Tecnología de Materiales
2303 Química Inorgánica
topic 546
544
542
Calcium battery
Intercalation
Ca2Co2O5
Ca3Co4O9
Ca3Co2O6
Cristalografía (Química)
Materiales
Química inorgánica (Química)
2211.04 Cristalografía
3312 Tecnología de Materiales
2303 Química Inorgánica
description The identification of potential cathode materials is a requirement for the development of a rechargeable calcium based battery technology. In this work, we use Density Functional Theory (DFT) calculations to explore the electrode characteristics of three ternary calcium cobalt oxides with distinct CoeO dimensionality: 3D-Ca2Co2O5 (brownmillerite type structure), 2D-Ca3Co4O9 (a misfit compound) and 1D-Ca3Co2O6 (K4CdCl6 structural type). For the three compounds calculations predict Co3+/Co4+ voltages in the 3–4 V range, with a volume variation below 8% upon Ca deinsertion. Further Co4+ oxidation is predicted at too high voltages not reachable in practice. The maximum specific capacities are therefore 192 mAh/g (Ca2Co2O5), 165 mAh/g (Ca3Co4O9) and 160 mAh/g (Ca3Co2O6). The potential application of Ca2Co2O5 is discarded based on a large energy barrier for Ca diffusion (1.3 eV). With energy barriers for Ca diffusion of 0.9 eV, the 2D and 1D oxides are appealing as low rate cathode materials. To complete a previous experimental investigation, we have analyzed the reversibility of the Ca deinterclation reaction of 1D-Ca3Co2O6. It is found that a phase transformation takes place upon decalciation driven by the change in the electronic configuration of Co ions (from High Spin-trigonal prismatic Co3+ to octahedral Low Spin-Co4+) and involving the Ca diffusion pathways.
publishDate 2019
dc.date.none.fl_str_mv 2019
2019-01-01
2019
2019-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/12310
url https://hdl.handle.net/20.500.14352/12310
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
https://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
https://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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