Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2

Density functional theory (DFT) calculations are used to investigate the basic electrochemical characteristics of Si-based anodes in calcium ion batteries (CIBs). The calculated average voltage of Ca alloying with fcc-Si to form the intermetallic CaxSi phases (0.5 b x ≤ 2) is of 0.4 V, with a volume...

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Autores: Ponrouch, Alexandre, Tchitchekova , Deyana S., Frontera, Carlos, Bardé, Fanny, Arroyo-de Dompablo, M. Elena, Palacín, M. Rosa
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/147984
Acceso en línea:http://hdl.handle.net/10261/147984
Access Level:acceso abierto
Palabra clave:Ca-ion batteries
Si anode
CaSi alloys
CaSi2
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spelling Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2Ponrouch, AlexandreTchitchekova , Deyana S.Frontera, CarlosBardé, FannyArroyo-de Dompablo, M. ElenaPalacín, M. RosaCa-ion batteriesSi anodeCaSi alloysCaSi2Density functional theory (DFT) calculations are used to investigate the basic electrochemical characteristics of Si-based anodes in calcium ion batteries (CIBs). The calculated average voltage of Ca alloying with fcc-Si to form the intermetallic CaxSi phases (0.5 b x ≤ 2) is of 0.4 V, with a volume variation of 306%. Decalciation of the lower Ca content phase, CaSi2, is predicted at an average voltage between 0.57 V (formation of Si-fcc, 65% volume variation) and 1.2 V (formation of metastable deinserted-Si phase, 29% volume variation). Experiments carried out in conventional alkyl carbonate electrolytes show evidence that electrochemical “decalciation” of CaSi2 is possible at moderate temperatures. The decalciation of CaSi2 is confirmed by different characterization techniques.We are grateful to the Toyota Battery Research division at Higashi Fuji (M6) for financial support. Diffraction experiments were performed at MSPD beamline at ALBA Synchrotron and the collaboration of François Fauth (ALBA staff) is sincerely acknowledged. ICMAB authors acknowledge the Spanish Ministry of Economy and Competitiveness (“Severo Ochoa” Programme for Centres of Excellence in R&D (SEV- 2015-0496)).Peer reviewedElsevierToyota Motor CorporationMinisterio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201720172016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/147984reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496http://dx.doi.org/10.1016/j.elecom.2016.03.004Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1479842026-05-22T06:33:51Z
dc.title.none.fl_str_mv Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
title Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
spellingShingle Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
Ponrouch, Alexandre
Ca-ion batteries
Si anode
CaSi alloys
CaSi2
title_short Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
title_full Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
title_fullStr Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
title_full_unstemmed Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
title_sort Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2
dc.creator.none.fl_str_mv Ponrouch, Alexandre
Tchitchekova , Deyana S.
Frontera, Carlos
Bardé, Fanny
Arroyo-de Dompablo, M. Elena
Palacín, M. Rosa
author Ponrouch, Alexandre
author_facet Ponrouch, Alexandre
Tchitchekova , Deyana S.
Frontera, Carlos
Bardé, Fanny
Arroyo-de Dompablo, M. Elena
Palacín, M. Rosa
author_role author
author2 Tchitchekova , Deyana S.
Frontera, Carlos
Bardé, Fanny
Arroyo-de Dompablo, M. Elena
Palacín, M. Rosa
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Toyota Motor Corporation
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Ca-ion batteries
Si anode
CaSi alloys
CaSi2
topic Ca-ion batteries
Si anode
CaSi alloys
CaSi2
description Density functional theory (DFT) calculations are used to investigate the basic electrochemical characteristics of Si-based anodes in calcium ion batteries (CIBs). The calculated average voltage of Ca alloying with fcc-Si to form the intermetallic CaxSi phases (0.5 b x ≤ 2) is of 0.4 V, with a volume variation of 306%. Decalciation of the lower Ca content phase, CaSi2, is predicted at an average voltage between 0.57 V (formation of Si-fcc, 65% volume variation) and 1.2 V (formation of metastable deinserted-Si phase, 29% volume variation). Experiments carried out in conventional alkyl carbonate electrolytes show evidence that electrochemical “decalciation” of CaSi2 is possible at moderate temperatures. The decalciation of CaSi2 is confirmed by different characterization techniques.
publishDate 2016
dc.date.none.fl_str_mv 2016
2017
2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/147984
url http://hdl.handle.net/10261/147984
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496
http://dx.doi.org/10.1016/j.elecom.2016.03.004
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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