UCM - María Elena Arroyo de Dompablo

Publicaciones

Publicaciones recientes

M. Gómez-Toledo and M.E. Arroyo de Dompablo*,
The SCAN+U method in the investigation of complex transition metal oxides: a case study on YSr2Cu2FeO7+d (d = 0, 1),

Physical Chemistry Chemical Physics, 26, 17255 - 17264

(2024)
M. Gómez-Toledo, K. Boulahya, L. Collado, V.A. de la Peña O'Shea and M. E. Arroyo-de Dompablo*, Upgrading photocatalytic hydrogen evolution in Ba–Sr–Ta–O perovskite-type layered structures, International Journal of Hydrogen Energy
63, 1003-1012 (2024)
A. Bhatia, J.P. Pereira-Ramos, M.E. Arroyo-de Dompablo, R. Baddour-Hadjean*, An exploratory investigation of the high pressure β-V2O5 polymorph as 3 V cathode material for potassium-ion battery, Electrochimica Acta 492, 144311 (2024)
M. Gómez-Toledo, S. A. López-Paz, S.García-Martín, and M. Elena Arroyo-de Dompablo*, Metal-to-Insulating Transition in the Perovskite System YSr₂Cu₂FeO₈₋_δ (0 < δ < 1) Modeled by DFT Methods, Inorganic Chemistry, 62, 8, 3445–3456 (2023)
R. Trócoli, P. Parajuli, C. Frontera, A.P. Black, G. C. B. Alexander, I. Roy, M. E. Arroyo-de Dompablo, R. F. Klie, J. Cabana, and M. R. Palacín "β-V₂O₅ as Magnesium Intercalation Cathode", ACS Appl. Energy Mater. 5, 10, (2022)
AP. Black, C.Frontera, A. Torres, M. Recio-Poo, P. Rozier, J.D. Forero-Saboya. F. Fauth, E. Urones-Garrote, M.E Arroyo-de Dompablo and M.R. Palacín,Elucidation of the redox activity of Ca₂MnO_3.5 and CaV₂O₄ in calcium batteries using operando XRD: charge compensation mechanism and reversibility, Energy Storage Materials 47, 354(2022)
A. Torres, J.L. Casals and M.E. Arroyo-de Dompablo*, "Enlisting potential cathode materials for Ca batteries", Chem. Mat. (2021)

M. Recio-Poo, A. Lobato, A. Otero de la Roza, M. Salvadó, M. E. Arroyo-de Dompablo and J. M. Recio*, "
Temperature and pressure-induced strains in anhydrous iron trifluoride polymorphs

", Phys. Chem. Chem. Phys. (2021)
K. Lemoine, R. Moury, E. Durand, E. Arroyo-de Dompablo, E. Morán, M. Leblanc, A. Hémon-Ribaud, J.M. Grenèche, C. Galven, V. Gunes J. Lhoste*, V. Maisonneuve, "First Mixed-Metal Fluoride Pyrochlores Obtained by Topotactic Oxidation of Ammonium Fluorides under F₂ Gas", Crystal Growth & Design, (2020)
M. Zhang, B. Qiu, J. M Gallardo-Amores, M. Olguin, H. Liu, Y. Li, C. Yin, S. Jiang, W. Yao, M. E. Arroyo-de Dompablo, Z. Liu, Y. S. Meng*, "High Pressure Effect on Structural and Electrochemical Properties of Anionic Redox-Based Lithium Transition Metal Oxides", Matter(2020)
A. Black, A. Torres, C. Frontera, M.R. Palacín and M.E. Arroyo-de Dompablo*, Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca4Fe9O17, Dalton Transactions 49, 2671 (2020)
M.E. Arroyo-de Dompablo*, A. Ponrouch, P. Johansson and M.R. Palacin* Achievements, Challenges, and Prospects of Calcium Batteries, Chemical Reviews 14, 6357 (2020)

R. Verrelli, A. Black, C.Frontera, J.Oró-Solé, M.E. Arroyo-de Dompablo, A. Fuertes*, M.R. Palacín*, On the Study of Ca and Mg Deintercalation from Ternary Tantalum Nitrides, ACS Omega 4, 8943 (2019)
A. Torres, F. J. Luque, J. Tortajada, and M.E. Arroyo-de Dompablo*, DFT investigation of Ca mobility in reduced-perovskite and oxidized- marokite oxides, Energy Storage Materials 21, 354 (2019)
A. Torres, F. J. Luque, J. Tortajada, and M.E. Arroyo-de Dompablo*, Analysis of Minerals as Electrode Materials for Ca-based Rechargeable Batteries, Scientific Reports 9, 1 (2019)
A. Torres, F. Bardé and M.E. Arroyo-de Dompablo*, Evaluation of cobalt oxides for calcium battery cathode applications, Solid State Ionics 340, 115004 (2019)
A. Torres and M.E. Arroyo-de Dompablo, Comparative Investigation of MgMnSiO4 and Olivine-Type MgMnSiS4 as Cathode Materials for Mg Batteries, The Journal of Physical Chemistry C 122 (17), 9356 (2018)
D. Tchitchekova, A. Ponrouch, R. Verrelli, T. Broux, C.Frontera, A. Sorrentino, F. Barde, N. Biskup, M. Elena Arroyo-de Dompablo, and M. Rosa Palacin, Electrochemical Intercalation of Calcium and Magnesium in TiS_2: Fundamental Studies Related to Multivalent Battery Applications. Chemistry of Materials 2018, 30, 847-856 (2018).
R. Verrelli, M.E. Arroyo-de-Dompablo, D. Tchitchekova, A.P. Black, C. Frontera, A. Fuertes, and M.R. Palacin, On the Viability of Mg Extraction in MgMoN₂: A Combined Experimental and Theoretical Approach. Physical Chemistry Chemical Physics, 19, 26435-6441 (2017).
A. Ponrouch, D. Tchitchekova, C. Frontera, F. Bardé, M. E. Arroyo-de Dompablo, M. R. Palacín, Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi₂_. Electrochemistry Communications 66, 75-78 (2016).
M.E. Arroyo-de Dompablo, P. Tartaj, M. Amarilla, U. Amador, Computational Investigation of Li insertion in Li₃VO₄_. Chemistry of Materials 28, 5643-5651 (2016).
M.E. Arroyo-de Dompablo, C. Krich, J. Nava-Avendaño, N. Biskup, M. R. Palacín, F. Bardé, A joint computational and experimental evaluation of CaMn₂O₄polymorphs as cathode materials for Ca ion batteries Chemistry of Materials 28, 6886-6893 (2016).
M.E. Arroyo-de Dompablo, C. Krich, J. Nava-Avendaño, M. R. Palacín, F. Bardé, In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, Ni) Physical Chemistry Chemical Physics 18, 19966-19972 (2016).
A. Saracibar, Z. Wang, K. J. Carroll, Y. S. Meng, M. E. Arroyo-de Dompablo, New insights into the electrochemical performance of Li₂MnSiO₄: effect of cationic substitutions. Journal of Materials Chemistry A 3, 6004-6011 (2015).
J. Nava-Avendano, A. Morales-Garcia, A. Ponrouch, G. Rousse, C. Frontera, P. Senguttuvan, J. M. Tarascon, M. E. Arroyo-de Dompablo, M. R. Palacin, Taking steps forward in understanding the electrochemical behavior of Na₂Ti₃O₇. Journal of Materials Chemistry A 3, 22280-22286 (2015).
J. Nava-Avendano, M. Elena Arroyo-de Dompablo, C. Frontera, J. A. Ayllon, M. Rosa Palacin, Study of sodium manganese fluorides as positive electrodes for Na-ion batteries. Solid State Ionics 278, 106-113 (2015).
M.E. Arroyo-de Dompablo, M. A. Fernandez-Gonzalez, L. Fernandez-Diaz, Computational investigation of the influence of tetrahedral oxoanions (sulphate, selenate and chromate) on the stability of calcium carbonate polymorphs. Rsc Advances 5, 59845-59852 (2015).
C. Lopez, G. F. Ortiz, E. M. Arroyo-de Dompablo, J. L. Tirado, An Unnoticed Inorganic Solid Electrolyte: Dilithium Sodium Phosphate with the Nalipoite Structure. Inorganic Chemistry 53, 2310-2316 (2014).
M.E. Arroyo-De Dompablo, Understanding sodium versus lithium intercalation potentials of electrode materials for alkali-ion batteries. Functional Materials Letters 7, (2014).
P. Senguttuvan, G. Rousse, M. E. Arroyo y de Dompablo, H. Vezin, J. M. Tarascon, M. R. Palacin, Low-Potential Sodium Insertion in a NASICON-Type Structure through the Ti(III)/Ti(II) Redox Couple. Journal of the American Chemical Society 135, 3897-3903 (2013).
G. Rousse, M. Elena Arroyo-de Dompablo, P. Senguttuvan, A. Ponrouch, J.-M. Tarascon, M. Rosa Palacin, Rationalization of Intercalation Potential and Redox Mechanism for A₂Ti₃O₇ (A = Li, Na). Chemistry of Materials 25, 4946-4956 (2013).
Y.S. Meng, M. Elena Arroyo-de Dompablo, Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries. Accounts of Chemical Research 46, 1171-1180 (2013).
A. Saracibar, A. Van der Ven, M.E. Arroyo-de Dompablo, Crystal Structure, Energetics, And Electrochemistry of Li₂FeSiO₄ Polymorphs from First Principles Calculations. Chemistry of Materials 24, 495-503 (2012).
D. Santamaria-Perez, U. Amador, J. Tortajada, R. Dominko, M. E. Arroyo-de Dompablo, High-Pressure Investigation of Li₂MnSiO₄ and Li₂CoSiO₄ Electrode Materials for Lithium-Ion Batteries. Inorganic Chemistry 51, 5779-5786 (2012).
Mirhashemihaghighi, B. Leon, C. Perez Vicente, J. L. Tirado, R. Stoyanova, M. Yoncheva, E. Zhecheva, R. Saez Puche, E. M. Arroyo, J. Romero de Paz, Lithium Storage Mechanisms and Effect of Partial Cobalt Substitution in Manganese Carbonate Electrodes. Inorganic Chemistry 51, 5554-5560 (2012).
C.R. Fell, D. H. Lee, Y. S. Meng, J. M. Gallardo-Amores, E. Moran, M. E. Arroyo-de Dompablo, High pressure driven structural and electrochemical modifications in layered lithium transition metal intercalation oxides. Energy & Environmental Science 5, 6214-6224 (2012).
R. Baddour-Hadjean, M. B. Smirnov, K. S. Smirnov, V. Y. Kazimirov, J. M. Gallardo-Amores, U. Amador, M. E. Arroyo-de Dompablo, J. P. Pereira-Ramos, Lattice Dynamics of beta-V2O5: Raman Spectroscopic Insight into the Atomistic Structure of a High-Pressure Vanadium Pentoxide Polymorph. Inorganic Chemistry 51, 3194-3201 (2012).
M.E. Arroyo-de Dompablo, A. Morales-Garcia, M. Taravillo, DFT plus U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO₂ polymorphs. Journal of Chemical Physics 135, (2011).
M.Armand, J. M. Tarascon, M. E. Arroyo-de Dompablo, Comparative computational investigation of N and F substituted polyoxoanionic compounds The case of Li₂FeSiO₄ electrode material. Electrochemistry Communications 13, 1047-1050 (2011).
M.Armand and M. E. Arroyo y de Dompablo, Benefits of N for O substitution in polyoxoanionic electrode materials: a first principles investigation of the electrochemical properties of Li₂FeSiO_4-yN_y (y=0, 0.5, 1). Journal of Materials Chemistry 21, 10026-10034 (2011).
M.E. Arroyo y de Dompablo, Y.-L. Lee, D. Morgan, First Principles Investigation of Oxygen Vacancies in Columbite MNb₂O₆ (NI = Mn, Fe, Co, Ni, Cu). Chemistry of Materials 22, 906-913 (2010).
M.E. Arroyo y de Dompablo, N. Biskup, J. M. Gallardo-Amores, E. Moran, H. Ehrenberg, U. Amador, Gaining Insights into the Energetics of FePO₄ Polymorphs. Chemistry of Materials 22, 994-1001 (2010).
Y.S. Meng, M. Elena Arroyo-de Dompablo, First principles computational materials design for energy storage materials in lithium ion batteries. Energy & Environmental Science 2, 589-609 (2009).
M.E. Arroyo y de Dompablo, U. Amador, J. M. Gallardo-Amores, E. Moran, H. Ehrenberg, L. Dupont, R. Dominko, Polymorphs of Li₃PO₄ and Li₂MSiO₄ (M = Mn, Co) The role of pressure. Journal of Power Sources 189, 638-642 (2009).
U.Amador, J. M. Gallardo-Amores, G. Heymann, H. Huppertz, E. Moran, M. E. Arroyo y de Dompablo, High pressure polymorphs of LiCoPO₄ and LiCoAsO₄. Solid State Sciences 11, 343-348 (2009).
M.E. Arroyo-deDompablo, R. Dominko, J. M. Gallardo-Amores, L. Dupont, G. Mali, H. Ehrenberg, J. Jamnik, E. Moran, On the energetic stability and electrochemistry of Li₂MnSiO₄ polymorphs. Chemistry of Materials 20, 5574-5584 (2008).
M.E. Arroyo y de Dompablo, J. M. Gallardo-Amores, J. Garcia-Martinez, E. Moran, J. M. Tarascon, M. Armand, Is it possible to prepare olivine-type LiFeSiO₄? A joint computational and experimental investigation. Solid State Ionics 179, 1758-1762 (2008).
M.E. Arroyo y de Dompablo and E. Moran, A comparative study of GaAsO₄ polymorphs: ab initio calculations on high-pressure forms. Zeitschrift Fur Naturforschung Section B-a Journal of Chemical Sciences 63, 668-672 (2008).
A. Kuhn, P. Diaz-Carrasco, M. E. Arroyo y de Dompablo, F. Garcia-Alvarado, On the synthesis of ramsdellite LiTiMO₄ (M = Ti, V, Cr, Mn, Fe): An experimental and computational study of the spinel-ramsdellite transformation. European Journal of Inorganic Chemistry, 3375-3384 (2007).
J.M. Gallardo-Amores, N. Biskup, U. Amador, K. Persson, G. Ceder, E. Moran, M. E. Arroyo y de Dompablo, Computational and experimental investigation of the transformation of V₂O₅ under pressure. Chemistry of Materials 19, 5262-5271 (2007).
M.E. Arroyo-de Dompablo, P. Rozier, M. Morcrette, J. M. Tarascon, Electrochemical data transferability within Li_yVOXO₄ (X = Si, Ge_0.5Si_0.5, Ge, Si_0.5As_0.5, Si_0.5P_0.5, As, P) polyoxyanionic compounds. Chemistry of Materials 19, 2411-2422 (2007).
M.E. Arroyo y de Dompablo, J. M. Gallardo-Amores, U. Amador, E. Moran, Are high pressure materials suitable for electrochemical applications? HP-V₂O₅ as a novel electrode material for Li batteries. Electrochemistry Communications 9, 1305-1310 (2007).
M.E. Arroyo y de Dompablo, U. Amador, J. M. Tarascon, A computational investigation on fluorinated-polyanionic compounds as positive electrode for lithium batteries. Journal of Power Sources 174, 1251-1257 (2007).
M.E. Rabanal, M. C. Gutierrez, F. Garcia-Alvarado, E. C. Gonzalo, M. E. Arroyo-de Dompablo, Improved electrode characteristics of olivine-LiCoPO₄ processed by high energy milling. Journal of Power Sources 160, 523-528 (2006).
N. Biskup, J. L. Martinez, M. E. Arroyo y de Dompablo, P. Diaz-Carrasco, J. Morales, Relation between the magnetic properties and the crystal and electronic structures of manganese spinels LiNi_0.5Mn_1.5O₄ and LiCu_0.5Mn_1.5O_4-delta (0 <delta < 0.125). Journal of Applied Physics 100, (2006).
M.E. Arroyo-de Dompablo, J. M. Gallardo-Amores, M. T. Azcondo, F. Garcia-Alvarado, U. Amador, Towards innovative electrode materials obtained by high-pressure: Experimental and computational study of HP-FePO₄. Journal of Physics and Chemistry of Solids 67, 1243-1247 (2006).
M.E. Arroyo-de Dompablo, M. Armand, J. M. Tarascon, U. Amador, On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li₂MSiO₄ system (M = Fe, Mn, Co, Ni). Electrochemistry Communications 8, 1292-1298 (2006).
M.E. Arroyo-de Dompablo, U. Amador, F. Garcia-Alvarado, An experimental and computational study of the electrode material olivine-LiCoAsO₄. Journal of the Electrochemical Society 153, A673-A678 (2006).
M.E. Arroyo-de Dompablo, U. Amador, M. Alvarez, J. M. Gallardo, F. Garcia-Alvarado, Novel olivine and spinel LiMAsO₄ (M=3d-metal) as positive electrode materials in lithium cells. Solid State Ionics 177, 2625-2628 (2006).
M.E. Arroyo-de Dompablo, U. Amador, A computational investigation on the electrochemical properties of spinel-like LiCoAsO₄ as positive electrode for lithium-ion batteries. Solid State Sciences 8, 916-921 (2006).
M.E. Arroyo y de Dompablo and J. Morales, A first-principles investigation of the role played by oxygen deficiency in the electrochemical properties of LiCu_0.5Mn_1.5O_4-delta spinels. Journal of the Electrochemical Society 153, A2098-A2102 (2006).
M.E. Arroyo y de Dompablo, M. Alvarez-Vera, C. Baehtz, U. Amador, Structural evolution of Li_3+xFe (MoO₄)₃ upon lithium insertion in the compositional range 0 <= x <= 1. Journal of the Electrochemical Society 153, A275-A281 (2006).
M.E. Arroyo y de Dompablo, J. M. Gallardo-Amores, U. Amador, Lithium insertion in the high-pressure polymorph of FePO₄ - Computational predictions and experimental findings. Electrochemical and Solid State Letters 8, A564-A569 (2005).
M.E. Arroyo y de Dompablo and G. Ceder, A first principles study of hydrogen storage in NaAlH₄-related complex hydrides. Zeitschrift Fur Anorganische Und Allgemeine Chemie 631, 1982-1984 (2005).
M. Alvarez-Vega, U. Amador, M. E. Arroyo-de Dompablo, Electrochemical study of Li₃Fe(MoO₄)₃ as positive electrode in lithium cells. Journal of the Electrochemical Society 152, A1306-A1311 (2005).
M.E. Arroyo y de Dompablo and G. Ceder, First principles investigations of complex hydrides AMH₄ and A₃MH₆ (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems. Journal of Alloys and Compounds 364, 6-12 (2004).
K. Kang, D. Carlier, J. John, E. M. Arroyo, G. Ceder, L. Croguennec, C. Delmas, Synthesis and electrochemical properties of layered Li_0.9Ni_0.45Ti_0.55O₂. Chemistry of Materials 15, 4503-4507 (2003).
M.E. Arroyo y de Dompablo and G. Ceder, On the origin of the monoclinic distortion in Li_xNiO₂. Chemistry of Materials 15, 63-67 (2003).
M.E. Arroyo y de Dompablo, G. Ceder, First-principles calculations on Li_xNiO₂: phase stability and monoclinic distortion. Journal of Power Sources 119, 654-657 (2003).
M. E. Arroyo y de Dompablo, A. Van der Ven, G. Ceder, First-principles calculations of lithium ordering and phase stability on Li_xNiO₂. Physical Review B 66, (2002).
M.E. Arroyo y de Dompablo, J. Garcia, A. Varez, F. Garcia-Alvarado, Electrode characteristics of Li₂Ti₃O₇-ramsdellite processed by mechanical grinding. Journal of Materials Science 37, 3981-3986 (2002).
M.E. Arroyo y de Dompablo, C. Marianetti, A. Van der Ven, G. Ceder, Jahn-Teller mediated ordering in layered Li_xMO₂ compounds. Physical Review B 63, (2001).
M.E. Arroyo y de Dompablo, A. Varez, F. Garcia-Alvarado, Structural study of electrochemically obtained Li_2+xTi₃O₇. Journal of Solid State Chemistry 153, 132-139 (2000).
M.E. Arroyo y de Dompablo, E. Moran, M. A. Alario-Franco, F. Drymiotis, A. D. Bianchi, Z. Fisk, Novel superconductors obtained by electrochemical Zn intercalation of beta-ZrNCl and related compounds. International Journal of Inorganic Materials 2, 581-588 (2000).
C.Rial, E. Arroyo, E. Moran, M. A. Alario-Franco, U. Amador, H. Ehrenberg, H. Fuess, Synchrotron X-ray diffraction study of phase separation on heating oxidized La₂CuO_4.103(4): the stabilization of phase La₂CuO_4.086(4). Physica C 319, 21-33 (1999).
M.E. Rabanal, A. Varez, U. Amador, M. E. Arroyo y de Dompablo, F. Garcia-Alvarado, Structure and reaction with lithium of tetragonal pyrochlore-like compound Sm₂Ti₂O₇. Journal of Materials Processing Technology 93, 529-533 (1999).
F. Garcia-Alvarado, M. E. Arroyo y de Dompablo, E. Moran, M. T. Gutierrez, A. Kuhn, A. Varez, New electrode materials for lithium rechargeable batteries. Journal of Power Sources 81, 85-89 (1999).
M.E. Arroyo y de Dompablo, E. Moran, F. Garcia-Alvarado, From Bi₄V₂O₁₁ to Li₂₈Bi₄V₂O₁₁ by electrochemical lithium insertion: versatile applications in lithium batteries. International Journal of Inorganic Materials 1, 83-86 (1999).
M. Herrero, M. E. Arroyo y de Dompablo, M. J. R. Aragon, E. Moran, Electrochemical sodium insertion/extraction in Na₂(MoOPO₄)₂(HPO₄).yH₂O (y = 2, 0). Journal of Materials Chemistry 8, 2405-2410 (1998).
M.E. Arroyo y de Dompablo, E. Moran, A. Varez, Y. F. Garcia-Alvarado, Synthesis and structural characterisation of the compound of intercalation Li_2+xTi₃O₇ (x = 2.25). Boletin De La Sociedad Espanola De Ceramica Y Vidrio 37, 243-246 (1998).
M.E. Arroyo y de Dompablo, F. Garcia-Alvarado, E. Moran, C. Prieto, H. Fuess, Lithium insertion in Bi₄V₂O₁₁: study of the Li_xBi₄V₂O₁₁ (0 < x < 12) phases. Molecular Crystals and Liquid Crystals Science and Technology Section a-Molecular Crystals and Liquid Crystals 311, 31-36 (1998).
M.E. Arroyo y de Dompablo, E. Moran, A. Varez, F. GarciaAlvarado, Electrochemical lithium intercalation in Li₂Ti₃O₇-ramsdellite structure. Materials Research Bulletin 32, 993-1001 (1997).
M.E. Arroyo y de Dompablo, F. GarciaAlvarado, E. Moran, Bi₄V₂O₁₁ and related compounds as positive electrode materials for lithium rechargeable batteries. Solid State Ionics 91, 273-278 (1996).