Arroyo De Dompablo, María Elena

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First Name
María Elena
Last Name
Arroyo De Dompablo
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Química Inorgánica
Química Inorgánica
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Now showing 1 - 3 of 3
  • Publication
    Enlisting potential cathode materials for rechargeable Ca batteries
    (American Chemical Society, 2021-03-24) Torres, Arturo; Casals, Jose Luis; Arroyo De Dompablo, María Elena
    The 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.
  • Publication
    Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca 4 Fe 9 O 17
    (The Royal Society of Chemistry, 2020-01-01) Black, Ashley; Torres, Arturo; Frontera, Carlos; Palacin, M. Rosa; Arroyo De Dompablo, María Elena
  • Publication
    Elucidation of the redox activity of Ca2MnO3. 5 and CaV2O4 in calcium batteries using operando XRD: charge compensation mechanism and reversibility
    (Elsevier, 2022-05-01) Black, Ashley; Frontera, Carlos; Torres, Arturo; Recio-Poo, Miguel; Rozier, Patrick; Forero-Saboya, juan; Faith, Francois; Urones-Garrote, Esteban; Arroyo De Dompablo, María Elena; Palacin, M. Rosa