443 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR53 papers
- PHENIX laboratoryFR34 papers
- Sorbonne UniversitéFR33 papers
- Université de Picardie Jules VerneFR14 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR12 papers
- Université Paris-SaclayFR10 papers
- Laboratoire de Réactivité et Chimie des SolidesFR9 papers
- Université Pierre-et-Marie-CurieFR9 papers
- CEA Paris-SaclayFR8 papers
- Maison de la SimulationFR8 papers
- AlistoreFR7 papers
- Centre Interuniversitaire de Recherche et d’Ingénierie des MatériauxFR7 papers
30 papers · 1 filter
Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
Many natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens…
Spatially inhomogeneous delithiation in LiNiO2 positive electrode: the effect of X-rays dose
Francesco La Porta, Laurent Barthe, Anthony Beauvois +4
Operando synchrotron X-ray techniques have become essential tools for investigating rechargeable batteries as they provide real-time insights into electrochemical processes. Howeve…
Nanoscale Mapping of Transition Metal Ordering in Individual LiNi0.5Mn1.5O4 Particles Using 4D-STEM ACOM Technique
Gozde Oney, Fayçal Adrar, Junhao Cao +8
The electrochemical performance of the spinel LiNi0.5Mn1.5O4, a high-voltage positive electrode material for Li-ion batteries, is influenced by the transition metal arrangement in…
Temperature dependent Resonant X-ray Inelastic Scattering at Ni L3-edge for NaNiO2 and LiNiO2
Quentin Jacquet, Kurt Kummer, Marie Guignard +4
LiNiO2 is a promising cathode material for Li-ion battery but its atomic and electronic structure is under debate. Indeed, two sets of Ni-O distances are identified from local stru…
A fundamental correlative spectroscopic study on LixNiO2 and NaNiO2
Quentin Jacquet, Nataliia Mozhzhukhina, Peter N. O. Gillespie +14
The intimate correlation between the local atomic arrangement and electronic states in Li-ion battery cathode materials plays a crucial role in determining their electrochemical pr…
Improved ACOM pattern matching in 4D STEM through adaptive sub pixel peak detection and image reconstruction
Nicolas Folastre, Junhao Cao, Gozde Oney +7
The technique known as 4D-STEM has recently emerged as a powerful tool for the local characterization of crystalline structures in materials, such as cathode materials for Li-ion b…
The Impact of Inter-grain Phases on the Ionic Conductivity of LAGP Solid Electrolyte Prepared by Spark Plasma Sintering
Sorina Cretu, David G. Bradley, Omer Ulas Kudu +9
Li1.5Al0.5Ge1.5(PO4)3 (LAGP) is a promising oxide solid electrolyte for all-solid-state batteries due to its excellent air stability, wide electrochemical stability window and cost…
Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sébastien Filhol +1
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes fo…
Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Ziliang Wang, Sunkyu Park, Zeyu Deng +7
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaV(PO), for promising Na-ion batteries…
Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance
El Hassane Lahrar, Patrice Simon, Céline Merlet
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due…
Bridging Nano and Micro-scale X-ray Tomography for Battery Research by Leveraging Artificial Intelligence
Jonathan Scharf, Mehdi Chouchane, Donal P. Finegan +11
X-ray Computed Tomography (X-ray CT) is a well-known non-destructive imaging technique where contrast originates from the materials' absorption coefficients. Novel battery characte…
Effect of the metallicity on the capacitance of gold - aqueous sodium chloride interfaces
Alessandra Serva, Laura Scalfi, Benjamin Rotenberg +1
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-base…
Computational Amperometry of Nanoscale Capacitors in Molecular Simulations
Thomas Dufils, Michiel Sprik, Mathieu Salanne
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale c…
Crystallographic and magnetic structures of the VI and LiVI van der Waals compounds
Thomas Marchandier, Nicolas Dubouis, François Fauth +4
Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associ…
Local distortions and dynamics in hydrated Y-doped BaZrO
Amangeldi Torayev, Luke Sperrin, Maria A. Gomez +3
Y-doped BaZrO is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecula…
Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons
El Hassane Lahrar, Anouar Belhboub, Patrice Simon +1
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties…
A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations
Laura Scalfi, Thomas Dufils, Kyle Reeves +2
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics si…
Improved electro-grafting of nitropyrene onto onion-like carbon via in situ electrochemical reduction and polymerization: Tailoring redox energy density of the supercapacitor positive electrode
Bihag Anothumakkool, Yuman Sayed-Ahmad-Baraza, Chris Ewels +5
Herein, we report a improved method for the physical grafting of 1-nitropyrene (Pyr-NO2) onto highly graphitized carbon onion. This is achieved through a lowering of the onset pote…
Ion-ion correlations across and between electrified graphene layers
Trinidad Mendez-Morales, Mario Burbano, Matthieu Haefele +2
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the c…
Biredox ionic liquids with solid-like redox density in the liquid state for high-energy supercapacitors
Eléonore Mourad, Laura Coustan, Pierre Lannelongue +6
Kinetics of electrochemical reactions are several orders of magnitude slower in solids than in liquids as a result of the much lower ion diffusivity. Yet, the solid state maximizes…
Singlet Oxygen Generation as a Major Cause for Parasitic Reactions during Cycling of Aprotic Lithium-Oxygen Batteries
Nika Mahne, Bettina Schafzahl, Christian Leypold +10
Non-aqueous metal-oxygen batteries depend critically on the reversible formation/decomposition of metal oxides on cycling. Irreversible parasitic reactions cause poor rechargeabili…
Capacitance of Nanoporous Carbon-Based Supercapacitors is a Trade-Off Between the Concentration and the Separability of the Ions
Ryan Burt, Konrad Breitsprecher, Barbara Daffos +6
Nanoporous carbon-based supercapacitors store electricity through adsorption of ions from the electrolyte at the surface of the electrodes. Room temperature ionic liquids, which sh…
Confinement Effects on an Electron Transfer Reaction in Nanoporous Carbon Electrodes
Zhujie Li, Guillaume Jeanmairet, Trinidad Méndez-Morales +3
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may…