80. Morphology characterization of dendrites on lithium metal electrodes by NMR spectroscopy
Santiago Agustín Maldonado-Ochoa, Muriel Zampieri, Manuel Otero y Fabián Vaca Chávez
Phys. Chem. Chem. Phys., 26 (2024) 17141-17147
79. Molecular insight on Li2S6 and LiTFSI transport through hydrophobic nanochannels
Javier Luque Di Salvo, Guillermina Luque, Ezequiel Leiva, Giorgio De Luca
Journal of Power Sources, 603 (2024) 234380
78. First principles investigation of Li𝑥Si and Li𝑥Sn alloys: Unraveling atomic-scale influences on material properties
Jerónimo Brizuela, María Victoria Bracamonte, Daniel Eugenio Barraco, Manuel Otero
Journal of Power Sources, 609 (2024) 234657
77. Sustainable Cow Hair Biocarbon-Sulfur Cathodes with Enhanced Electrochemical Performance
M. V. Bracamonte, G. L. Luque, C. A. Calderón, Fernando Cometto, S. Raviolo, M. Cozzarin, E. P. M. Leiva, and D. Barraco
ChemistrySelect, 8 (2023) e202302443
76. Sepiolite as a novel polysulfide trapper for energy applications: an electrochemical, X-ray spectroscopic and DFT study
Francisco Javier García-Soriano, Sergio Andrés Ceppi, Fernando Pablo Cometto, Emiliano Nicolás Primo, Daniel Eugenio Barraco, Ezequiel Pedro Marcos Leiva, Guillermina Leticia Luque, Guillermo Stutz, German Lener and María Victoria Bracamonte
Phys. Chem. Chem. Phys., 25 (2023) 24761-24769
75. Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method
Andrés Ruderman, María Belén Oviedo, Sergio Alexis Paz, and Ezequiel P. M. Leiva.
J. Phys. Chem. A, 127 (2023) 8955-8965
74. Towards a fast-charging of LIBs electrode materials: a heuristic model based on galvanostatic simulations
F. Fernandez a, E.M. Gavilán-Arriazu a b, D.E. Barraco a, A. Visintin c, Y. Ein-Eli d e, E.P.M. Leiva.
Electrochimica Acta, 464 (2023) 142951
73. Modeling and experimental validation of the discharge of lithium-sulfur batteries with nanoporous carbons following the Quasi-Solid-State Mechanism
D. Levitan, P.M. Muñoz, C.A. Calderón, G. Correa, R. Humana, E.P.M. Leiva.
Electrochimica Acta, 466 (2023) 142987
72. A Green Solution to Energy Storage: Brewers’ Spent Grains Biocarbon–Silica Composites as High-Performance Lithium-Ion Batteries Anodes
Sofía Raviolo, María Victoria Bracamonte, Cecilia Andrea Calderón, Fernando Pablo Cometto, Guillermina Leticia Luque.
Energy Technol., (2023) 2300342
71. Mechanical properties vs. interaction strength: Comprehensive understanding of aqueous binders’ formulation on Si-based anodes for lithium-ion batteries
Emiliano N. Primo, Franco Eroles, María del Carmen Rojas, Fernando Cometto, Ezequiel Leiva, Daniel E. Barraco, Guillermina L. Luque.
Journal of Power Sources, 574 (2023) 233140
70. Density Functional Tight-Binding Model for Lithium–Silicon Alloys
María Belén Oviedo, Francisco Fernandez, Manuel Otero, Ezequiel P. M. Leiva, and Sergio Alexis Paz.
J. Phys. Chem. A, (2023) 127, 11, 2637–2645
69. MAS NMR and DFT study of electrochemical performance of silicon nanoparticle as anodes for Li-ion batteries
Andres Ruderman, Emiliano N. Primo, M. Victoria Bracamonte, Guillermina L. Luque, Gustavo A. Monti, Daniel E. Barraco, Fabián Vaca Chávez.
Journal of Power Sources, 563 (2023) 232800
68. Biobased supramolecular ionic networks with optimized crystallinity and mechanical properties as promising dynamic materials for eutectogels design
L.I. Ronco, G.C. Luque, C.A. Calderón, E.M. Euti, E. Rufeil Fiori, D.E. Barraco, E.P.M. Leiva, D. Mecerreyes, R.J. Minari, M.L. Picchio.
Materials Today Chemistry, 30 (2023) 101525
67. Integrated Sensor Printed on the Separator Enabling the Detection of Dissolved Manganese Ions in Battery Cell
Tina Palik, Victoria Bracamonte, Tomáš Syrový, Sara Drvarič Talian, Samo Hočevar, Robert Dominko.
Energy Storage Materials, 55 (2023) 55-63
66. Surface film formation on Mg electrode containing magnesium polysulfides in TFSI-based electrolytes
M. Victoria Bracamonte, Alen Vizintin, Gregor Kapun, Fernando Cometto, Jan Bitenc, Anna Randon Vitanova, Miran Gaberšček, Robert Dominko.
Journal of Power Sources, 555 (2023) 232367
65. Sodiation energetics in pore size controlled hard carbons determined via entropy profiling
Mercer, MP; Nagarathinam, M; Gavilan-Arriazu, EM; Binjrajka, A ; Panda, S; Au, HT; Crespo-Ribadeneyra, M; Titirici, MM; Leiva, EPM; Hoster, HE.
J. Mater. Chem. A, 11 (2023) 6543
64. Lithium polysulfide conformer analysis in ether-based solvents for Li–S batteries
Javier Luque Di Salvo, Guillermina L. Luque and Giorgio De Luca
Mol. Syst. Des. Eng. 7 (2022) 364-373
63. Extending the Conversion Rate of Sulfur Infiltrated into Microporous Carbon in Carbonate Electrolytes
Dr. María L. Para, Dr. Cecilia A. Calderón, Dr. Sara Drvarič Talian, Dr. Florent Fischer, Dr. Guillermina L. Luque, Prof. Daniel E. Barraco, Prof. Ezequiel P. M. Leiva, Prof. Robert Dominko
Batteries & Supercaps (2022)
62. Composite polymer electrolyte with high inorganic additive contents to enable metallic lithium anode
Julia Amici, Cecilia Andrea Calderón, Daniele Versaci, Guillermina Luque, Daniel Barraco, Ezequiel Leiva, Carlotta Francia, Silvia Bodoardo
Electrochimica Acta (2022)
61. Glyphosate and glufosinate ammonium, herbicides commonly used on genetically modified crops, and their interaction with microplastics: Ecotoxicity in anuran tadpoles
R.C. Lajmanovich, A.M. Attademo, G. Lener, A.P. Cuzziol Boccioni, P.M. Peltzer, C.S. Martinuzzi, L.D. Demonte & M.R. Repetti
Science of The Total Environment (2022)
60. Galvanostatic Fast Charging of Alkali-Ion Battery Materials at the Single-Particle Level: A Map-Driven Diagnosis.
Gavilan-Arriazu, E.M.; Barraco, D.E.; Ein-Eli, Y; Leiva, EPM.
ChemPhysChem (2022)
59. Surface Reactivity of Lithium (Poly)sulfides in a Polarizable Environment from First Principles.
Michoff, MEZ; Maza, FEL; Luque, GL; Leiva, EPM.
Topics in Catalysis (2022)
58. Fast charging of alkali-ion batteries at the single-particle level: the impact of particle geometry on diffusional and kinetic bottlenecks in voltammetry.
Gavilan-Arriazu, EM; Barraco, DE; Ein-Eli, Y; Leiva, EPM.
Journal of Solid State Electrochemistry (2022)
57. Pore size distribution of carbon black: An approach from a coarse-grained potential.
Velez, P; Luque, GL; Barraco, DE; Franco, AA; Leiva, EPM.
Computational Materials Science (2022)
56. Vertically aligned carbon nanotubes for monovalent cation selective membranes designed by in silico experiments.
De Luca, G; Di Salvo, JL; Cipollina, A; Luque, GL; Fuoco, A; Leiva, EPM; Micale, G.
Desalination (2022)
55. Unveiling the stability of Sn/Si/graphite composites for Li-ion storage by physical, electrochemical and computational tools.
Andrés Ruderman, Sacha Smrekar, M. Victoria Bracamonte, Emiliano N. Primo, Guillermina L. Luque, Jorge Thomas, Ezequiel Leiva, Gustavo A. Monti, Daniel E. Barraco and Fabián Vaca Chávez.
Physical Chemistry Chemical Physics, 23 (2021) 3281-3289
54. Sodiation Of Hard Carbon: How Separating Enthalpy And Entropy Contributions Can Find Transitions Hidden In The Voltage Profile.
Mercer, MP; Affleck, S; Gavilan-Arriazu, EM; Zulke, AA; Maughan, PA ; Trivedi, S; Fichtner, M; Munnangi, AR; Leiva, EPM; Hoster, HE.
ChemPhysChem (2021)
53. Voltammetric Behaviour of LMO at the Nanoscale: A Map of Reversibility and Diffusional Limitations.
Gavilan-Arriazu, EM; Mercer, MP; Barraco, DE; Hoster, HE; Leiva, EPM.
ChemPhysChem (2021)
52. On how interactions influence kinetic limitations in alkali-ion batteries. Application to Li-ion intercalation into graphite through voltammetric experiments.
Edgardo M Gavilán-Arriazu, Daniel E Barraco, Ezequiel Pedro Marcos Leiva.
Journal of Solid State Electrochemistry, 25 (2021) 2793-2806
51. On the role of oxidized graphene interfaces in lithium sulfur batteries: Thermodynamic and kinetic aspects using density functional theory
P. Vélez, M. Rojas, J. Velasco, M. Para, D. Barraco, E. Leiva & G. Luque
Applied Surface Science (2021)
50. Activated carbon from pyrolysis of peanut shells as cathode for lithium-sulfur batteries
M. Rojas, M. Nieva Lobos, M. Para , M. Gonzales Quijón , O. Camara, D. Barraco, E. Moyano & G. Luque
Biomass and Bioenergy (2021)
49. Characterization of amorphous Li x Si structures from ReaxFF via accelerated exploration of local minima
F. Fernandez, A. Paz, M. Otero, D. Barraco & E. Leiva
Physical Chemistry Chemical Physics (2021)
48. Synthesis and characterization of porous carbon materials modified with NIFe 2 O 4 for applications in lithium-ion batteries.
Raviolo, S. Amiune, N. Carraro, P. Luque, G. Eimer, G. Sapag, K. Oliva, M.
Microscopy & Microanalysis, 26 (2020) 165-166
47. Numerical simulations of cyclic voltammetry for lithium-ion intercalation in nanosized systems: finiteness of diffusion versus electrode kinetics
Gavilan-Arriazu, M. Mercer, M. Pinto, O. Oviedo, O. Barraco, D. Hoster, H. Leiva, E.
Journal of Solid State Electrochemistry, 24 (2020) 3279-3287
46. Improving the polysulfide barrier by efficient carbon nanofibers coating on separator/cathode for Li-S batteries
F. J. García-Soriano, M. L. Para, G. L. Luque, D. Barraco, E. P. M. Leiva & G. Lener
J. Solid State Electrochem. (2020)
45. A mapping of the physical and electrochemical properties of composite Lithium-ion batteries anodes made from graphite, Sn and Si
S. Smrekar, M. V. Bracamonte, E. N. Primo, G. L. Luque, J. Thomas, D. E. Barraco, E. Leiva.
Batteries & Supercaps, 3 (2020) 1248-1256
44. Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries
S. Amaya-Roncancio, L. Reinaudi, S. Chauque, F. Y. Oliva, O. R. Cámara, E. P.M. Leiva b, M. C. Gimenez.
Journal of Physics and Chemistry of Solids, 141 (2020) 109405
43. Enhanced energy storage of alkali (Li, Na) titanates by sucrose carbonization
S. Chauque, F.Y. Oliva, G. Lener, O. R. Cámara.
Journal of Solid State Electrochemistry, 24 (2020) 1017
42. Standardless determination of nanometric thicknesses in stratified samples by electron probe microanalysis
G.D. Pereyra, F.Y. Oliva, N. Budini, G. Risso, P.D. Pérez, S. Suárez, J.C. Trincavelli.
Spectrochimica Acta Part B, 171 (2020) 105932
41. Lithium Metal Protection by a Cross-Linked Polymer Ionic Liquid and Its Application in Lithium Battery
C. Calderón, Al. Vizintin, J. Bobnar, D. E. Barraco, E. Leiva, Ar. Visintin, S. Fantini, F. Fischer, and R. Dominko.
ACS Appl. Energy Mater. Just Accepted Manuscript (2020)
40. Ab-initio calculations of Lithium titanates related to anodes of Lithium-ion bateries
S. Amaya-Roncancio, L. Reinaudi, S. Chauque, F. Oliva, O. Cámara, E. P. M. Leiva and M. C. Gimenez*.
Journal of Physics and Chemistry of Solids, 141 (2020) 109405
39. Monte Carlo simulations and Cluster-exact Approximation applied to H/Cu(100), H/Ag(100) and O/Cu(100) systems
F. O. Sanchez-Varretti, E. V. Gómez, L. B. Avalle, F. M. Bulnes, M. C. Gimenez and A. J. Ramirez-Pastor.
Applied Surface Science, 500 (2020) 144034
38. Transitions of lithium occupation in graphite: A physically informed model in the dilute lithium occupation limit supported by electrochemical and thermodynamic measurements
M.P. Mercer, M. Otero, M. Ferrer-Huerta, A. Sigal, D.E. Barraco, H.E. Hoster, E.P.M. Leiva
Electrochimica Acta, 324 (2019) 134774
37. Study of the spontaneous oxidation of sodium in air by EPMA and Monte Carlo simulations
F.Y. Oliva, E.P.M. Leiva, G. Lener, D.E. Barraco, J.C. Trincavelli
Applied Surface Science, 480 (2019) 1093–1099
36. Percolation of hydrogen atoms adsorbed on Cu(100) surfaces: DFT, Monte Carlo and finite size scaling techniques
E. del Valle Gomez, L.B. Avalle, M.C. Gimenez
International Journal of Hydrogen Energy, 44 (2019) 7083-7094
35. Modeling of substitutionally modified graphene structures to prevent the shuttle mechanism in lithium-sulfur batteries
P. Velez, M.L. Para, G.L. Luque, D. Barraco, E.P.M. Leiva
Electrochimica Acta, 309 (2019) 402-414
34. Mechanochemically synthesized pyrite and its electrochemical behavior as cathode for lithium batteries
E.N. Primo, M.V. Bracamonte, G.L. Luque, P.G. Bercoff, E.P.M. Leiva, D.E. Barraco
Journal of Solid State Electrochemistry, 23 (2019) 6, 1929–1938
33. Impact of alginate and fluoroethylene carbonate on the electrochemical performance of SiO – SnCoC anode for lithium-ion batteries
G.L. Luque,Y. Li, X. Zeng, X. Luo, E.P.M. Leiva, Z. Chen, K. Amine
Journal of Solid State Electrochemistry, 23 (2019) 397–405
32. Capacity fading model for a solid electrolyte interface with surface growth
E.M. Perassi, E.P.M. Leiva
Electrochimica Acta, 308 (2019) 418-425
31. Use of poly[ionic liquid] as a conductive binder in lithium ion batteries
S. Chauque, F.Y. Oliva, O.R. Cámara, R.M. Torresi
Journal of Solid State Electrochemistry, 22 (2018) 3589 – 3596
30. The kinetic origin of the Daumas-Hérold model for the Li-ion/graphite intercalation system
E.M. Gavilán-Arriazu, O.A. Pinto, B.A. López de Mishima, D.E. Barraco, O.A. Oviedo, E.P.M. Leiva
Electrochemistry Communications, 93 (2018) 133–137
29. On the effect of the carbonaceous substrate in the nucleation of Sn nanoparticles for Li-ion anodes: experiments and first principles calculations
S. Smrekar, M.E. Zoloff Michoff, J.E. Thomas, C.A. Calderón, L.M. Farigliano, A. Visintin, E.P.M. Leiva, D.E. Barraco
Journal of Solid State Electrochemistry, 22 (2018) 1721
28. Grand Canonical Monte Carlo Study of Li Intercalation into Graphite
E.M. Gavilán-Arriazu, O.A. Pinto, B.A. López de Mishima, E.P.M. Leiva, O.A. Oviedo
Journal of The Electrochemical Society, 165 (2018) A2019-A2025
27. Energetics of silica lithiation and its applications to lithium ion batteries
G. Lener, M. Otero, D.E. Barraco, E.P.M. Leiva
Electrochimica Acta, 259 (2018) 1053-1058
26. Design-Considerations regarding SiliconGraphite and TinGraphite Composite Electrodes for Lithium-Ion Batteries
M. Otero, C. Heim, E.P.M. Leiva, N. Wagner, A. Friedrich
Scientific Reports, 8 (2018) 15851
25. A silica/carbon composite as anode for lithium-ion batteries with a large rate capability: Experiment and theoretical considerations
G. Lener, A.A. Garcia-Blanco, O. Furlong, M. Nazzarro, K. Sapag, D.E. Barraco, E.P.M. Leiva
Electrochimica Acta, 279 (2018) 289-300
24. Hydrogen Evolution Reaction on Nanostructures Electrodes—a Scenario on Stepped Silver Surfaces
M. F. Juárez, M. Ávila, A. Ruderman, E. Santos, E. P. M. Leiva & O. A. Oviedo.
Electrocatalysis, 8 (2017) 587–593
23. Statistical mechanical modeling of the transition Stage II-Stage I of Li-ion storage in graphite. A priori vs induced heterogeneity
M. Otero, A. Sigal, E. M. Perassi, D. Barraco, E.P.M. Leiva.
Electrochimica Acta, 245 (2017) 569-574
22. Shedding Light on the Entropy Change Found for the Transition Stage II→Stage I of Li-Ion Storage in Graphite
P. M. Leiva, E. Perassi, and D. Barraco.
Journal of The Electrochemical Society, 164 (2017) 6154-6157
21. Lithium titanate as anode material for lithium ion batteries: Synthesis, post- treatment and its electrochemical response
S. Chauque, F.Y. Oliva, A. Visintin, D. Barraco, E.P.M. Leiva, O.R. Cámara
Journal of Electroanalytical Chemistry, 799 (2017) 142-155
20. Lithium dual uptake anode materials: crystalline Fe3O4 nanoparticles supported over graphite for lithium-ion batteries
M. Victoria Bracamonte, Emiliano N. Primo, Guillermina L. Luque, Lisandro Venosta, Paula G. Bercoff, Daniel E. Barraco
Electrochimica Acta, 258 (2017) 192-199
19. Intercalation stage dependence of core electronic excitations in Li-intercalated graphite from inelastic X-ray scattering
G. E. Stutz, M. Otero, S. A. Ceppi, C. B. Robledo, G. Luque, E. Leiva, and D. E. Barraco Díaz
Appl. Phys. Lett., 110 (2017) 253901
18. Electrochemical comparison of LiFePO4 synthesized by a solid-state method using either microwave heating or a tube furnace
Cecilia A. Calderón, Jorge E. Thomas, German Lener, Daniel E. Barraco, Arnaldo Visintin
Journal of Applied Electrochemistry, 47-10 (2017) 1179–1188
17. DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
Elizabeth del V.Gómez, Sebastián Amaya-Roncancio, Lucía B.Avalle, Daniel H.Linares, M. Cecilia Gimenez
Applied Surface Science, 420 (2017) 1-8
16. Criticality of the phase transition on stage two in a lattice-gas model of a graphite anode in a lithium-ion battery
M. Gavilán Arriazu, B. A. López de Mishima, O. A. Oviedo, E. P. M. Leiva and O. A. Pinto
Phys. Chem. Chem. Phys. 19 (2017) 23138
15. Communication—Large Electron-Hole Diffusion Lengths in Methylammonium Lead Triiodide Perovskite Films Prepared by an Electrochemical-Chemical Approach
Lorena Macor, Agustín Sigal, Thomas Dittrich, Jorg Rappich, Luis Otero and Miguel Gervaldo
ECS Journal of Solid State Science and Technology, 6 (2017) 819-821
14. New kinetic insight into the spontaneous oxidation process of lithium in air by EPMA
Manuel Otero, German Lener, Jorge Trincavelli, Daniel Barraco, Marcelo Sandro Nazzarro, Octavio Furlong, Ezequiel Pedro Marcos Leiva
Applied Surface Science, 383 (2016) 64–70
13. First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials
Laura Urquiza, Manuel Otero, Guillermina L. Luque, Daniel Barraco, Ezequiel P.M. Leiva
Electrochimica Acta, 208 (2016) 92-101
12. A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
Eduardo M. Perassi, Ezequiel P.M. Leiva
Electrochemistry Communications, 65 (2016) 48-52
11. Wind and solar hydrogen for the potential production of ammonia in the state of Ceara e Brazil
N.B. Esteves, A. Sigal, E.P.M. Leiva, C.R. Rodríguez, F.S.A. Cavalcante, L.C. de Lima
International Journal of Hydrogen Energy, 40 (2015) 9917-9923
10. Study of the natural resource and economic feasibility of the production and delivery of wind hydrogen in the province of Cordoba, Argentina
A. Sigal, M. Cioccale, C.R. Rodrí́guez, E.P.M. Leiva
International Journal of Hydrogen Energy, 40 (2015) 4413-4425
9. Photoinduced charge separation in organic-inorganic hybrid system: C60-containing electropolymer / CdSe-quantum dots
Manuel Otero, Thomas Dittrich, Jörg Rappich, Daniel A. Heredia, Fernando Fungo, Edgardo Durantini, Luis Otero
Electrochimica Acta, 173 (2015) 316-322
8. First-principles studies of lithium storage in reduced graphite oxide
C.B. Robledo, M. Otero, G. Luque, O. Cámara, D. Barraco, M.I. Rojas, E.P.M. Leiva
Electrochimica Acta, 140 (2014) 232-237
7. First-principles studies concerning optimization of hydrogen storage in nanoporous reduced graphite oxide
C.B. Robledo, M.I. Rojas O. Cámara, E.P.M. Leiva
International Journal of Hydrogen Energy, 39 (2014) 4396-4403
6. Comparative Study of Different Alkali (Na, Li) Titanate Substrates as Active Materials for Anodes of Lithium – Ion Batteries
S. Chauque, C. B. Robledo, E. P. M. Leiva, F. Y. Oliva, O. R. Cámara
ECS Transactions, 63 (2014) 113-128
5. Assessment of the potential for hydrogen production from renewable resources in Argentina
A. Sigal, E.P.M. Leiva, C.R. Rodríguez
International Journal of Hydrogen Energy, 39 (2014) 8204-8214
4. An experimental and theoretical approach on the effect of presence of oxygen in milled graphite as lithium storage material
C.B. Robledo, J.E. Thomas, G. Luque, E.P.M. Leiva, O. Cámara, D. Barraco, A. Visintin
Electrochimica Acta, 140 (2014) 160-167
3. A new model for the prediction of oxygen interference in hydrogen storage systems
A. Sigal, M. Villarreal, M.I. Rojas, E.P.M. Leiva
International Journal of Hydrogen Energy, 39 (2014) 5899-5905
2. Is Hydrogen Storage Possible in Metal-Doped Graphite 2D Systems in Conditions Found on Earth?
A. Sigal, M. I. Rojas and E. P. M. Leiva
Phys. Rev. Lett., 107 (2011) 158701
1. Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study
A. Sigal, M.I. Rojas, E.P.M. Leiva
International Journal of Hydrogen Energy, 36 (2011) 3537-3546
