Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries

Rechargeable lithium-ion batteries dominate the consumer electronics and electric vehicle markets. However, concerns on Li availability have prompted the development of alternative high energy density electrochemical energy storage systems. Rechargeable batteries based on a Ca metal anode can exhibi...

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Detalhes bibliográficos
Autores: Torres Ruiz, Alejandro, Luque Del Villar, Francisco Javier, Tortajada, J., Arroyo De Dompablo, María Elena
Formato: artículo
Fecha de publicación:2019
País:España
Recursos:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/13775
Acesso em linha:https://hdl.handle.net/20.500.14352/13775
Access Level:acceso abierto
Palavra-chave:548
551.762.2
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
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spelling Analysis of Minerals as Electrode Materials for Ca-based Rechargeable BatteriesTorres Ruiz, AlejandroLuque Del Villar, Francisco JavierTortajada, J.Arroyo De Dompablo, María Elena548551.762.2Cristalografía (Geología)Mineralogía (Geología)2506.11 MineralogíaRechargeable lithium-ion batteries dominate the consumer electronics and electric vehicle markets. However, concerns on Li availability have prompted the development of alternative high energy density electrochemical energy storage systems. Rechargeable batteries based on a Ca metal anode can exhibit advantages in terms of energy density, safety and cost. The development of rechargeable Ca metal batteries requires the identification of suitable high specific energy cathode materials. This work focuses on Ca-bearing minerals because they represent stable and abundant compounds. Suitable minerals should contain a transition metal able of being reversibly reduced and oxidized, which points to several major classes of silicates and carbonates: olivine (CaFeSiO4; kirschsteinite), pyroxene (CaFe/MnSi2O6; hedenbergite and johannsenite, respectively), garnet (Ca3Fe/Cr2Si3O12; andradite and uvarovite, respectively), amphibole (Ca2Fe5Si8O22(OH)2; ferroactinolite) and double carbonates (CaMn(CO3)2; kutnahorite and CaFe(CO3)2; ankerite). This work discusses their electrode characteristics based on crystal chemistry analysis and density functional theory (DFT) calculations. The results indicate that upon Ca deintercalation, compounds such as pyroxene, garnet and double carbonate minerals could display high theoretical energy densities (ranging from 780 to 1500 Wh/kg) with moderate structural modifications. As a downside, DFT calculations indicate a hampered Ca mobility in their crystal structures. The overall analysis then disregards olivine, garnet, pyroxene, amphibole and double carbonates as structural types for future Ca-cathode materials design.Nature ResearchUniversidad Complutense de Madrid20192019-01-0120192019-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/13775reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución 3.0 Españahttps://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/137752026-06-02T12:44:21Z
dc.title.none.fl_str_mv Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
title Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
spellingShingle Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
Torres Ruiz, Alejandro
548
551.762.2
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
title_short Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
title_full Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
title_fullStr Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
title_full_unstemmed Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
title_sort Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries
dc.creator.none.fl_str_mv Torres Ruiz, Alejandro
Luque Del Villar, Francisco Javier
Tortajada, J.
Arroyo De Dompablo, María Elena
author Torres Ruiz, Alejandro
author_facet Torres Ruiz, Alejandro
Luque Del Villar, Francisco Javier
Tortajada, J.
Arroyo De Dompablo, María Elena
author_role author
author2 Luque Del Villar, Francisco Javier
Tortajada, J.
Arroyo De Dompablo, María Elena
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 548
551.762.2
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
topic 548
551.762.2
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
description Rechargeable lithium-ion batteries dominate the consumer electronics and electric vehicle markets. However, concerns on Li availability have prompted the development of alternative high energy density electrochemical energy storage systems. Rechargeable batteries based on a Ca metal anode can exhibit advantages in terms of energy density, safety and cost. The development of rechargeable Ca metal batteries requires the identification of suitable high specific energy cathode materials. This work focuses on Ca-bearing minerals because they represent stable and abundant compounds. Suitable minerals should contain a transition metal able of being reversibly reduced and oxidized, which points to several major classes of silicates and carbonates: olivine (CaFeSiO4; kirschsteinite), pyroxene (CaFe/MnSi2O6; hedenbergite and johannsenite, respectively), garnet (Ca3Fe/Cr2Si3O12; andradite and uvarovite, respectively), amphibole (Ca2Fe5Si8O22(OH)2; ferroactinolite) and double carbonates (CaMn(CO3)2; kutnahorite and CaFe(CO3)2; ankerite). This work discusses their electrode characteristics based on crystal chemistry analysis and density functional theory (DFT) calculations. The results indicate that upon Ca deintercalation, compounds such as pyroxene, garnet and double carbonate minerals could display high theoretical energy densities (ranging from 780 to 1500 Wh/kg) with moderate structural modifications. As a downside, DFT calculations indicate a hampered Ca mobility in their crystal structures. The overall analysis then disregards olivine, garnet, pyroxene, amphibole and double carbonates as structural types for future Ca-cathode materials design.
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/20.500.14352/13775
url https://hdl.handle.net/20.500.14352/13775
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 3.0 España
https://creativecommons.org/licenses/by/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 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Nature Research
publisher.none.fl_str_mv Nature Research
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 15,301629

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