Enlisting potential cathode materials for rechargeable Ca batteries

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dc.contributor.authorTorres, Arturo
dc.contributor.authorCasals, Jose Luis
dc.contributor.authorArroyo De Dompablo, María Elena
dc.date.accessioned2023-12-01T19:24:03Z
dc.date.available2023-12-01T19:24:03Z
dc.date.issued2021-03-24
dc.description.abstractThe development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the inorganic crystal structural database, considering 3d-transition metal oxysulfides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode performances of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, and Co), CaV2(P2O7)2, Ca(VO)2(PO4)2, and α-VOPO4 are evaluated through the calculation of operation voltages, volume changes associated with the redox reaction, and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7, and CaV2(P2O7)2). Based on the Density Functional Theory results, αI-VOPO4 is identified as a potential Ca cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V, and calculated energy barriers for Ca migration below 0.65 eV.
dc.description.departmentDepto. de Química Inorgánica
dc.description.facultyCAI Ciencias de la Tierra y Arqueometría
dc.description.refereedTRUE
dc.description.statuspub
dc.identifier.citationArturo Torres, José Luis Casals, and M. Elena Arroyo-de Dompablo Chemistry of Materials 2021 33 (7), 2488-2497
dc.identifier.doihttps://doi.org/10.1021/acs.chemmater.0c04741
dc.identifier.issn1520-5002
dc.identifier.officialurlhttps://pubs.acs.org/doi/10.1021/acs.chemmater.0c04741
dc.identifier.urihttps://hdl.handle.net/20.500.14352/91049
dc.issue.number7
dc.journal.titleChemistry of Materials
dc.language.isoeng
dc.page.final2497
dc.page.initial2488
dc.publisherAmerican Chemical Society
dc.rights.accessRightsopen access
dc.subject.keywordDiffusion, Electrodes, Energy, Ions, Materials
dc.subject.ucmCiencias
dc.subject.unesco2303 Química Inorgánica
dc.titleEnlisting potential cathode materials for rechargeable Ca batteries
dc.typejournal article
dc.volume.number33
dspace.entity.typePublication
relation.isAuthorOfPublication7111ee3d-1efb-48ae-8e55-b5d1275a99da
relation.isAuthorOfPublication.latestForDiscovery7111ee3d-1efb-48ae-8e55-b5d1275a99da
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