Marine Reynaud

Marine Reynaud
CIC Energigune · Electrochemical Energy Storage (EES)

PhD in Materials Science

About

31
Publications
5,234
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Citations
Additional affiliations
October 2010 - present
Université de Picardie Jules Verne
Position
  • Final-year Ph.D. student in Materials Chemistry
Description
  • Searching for new positive electrode materials for Li-ion and Na-ion batteries. Supervisors: J-N. Chotard and J-M. Tarascon.
March 2010 - August 2010
Université de Picardie Jules Verne
Position
  • Final-year Project
Description
  • Synthesis and characterization of Li- and Na-based 3d-metal fluorosulfates. Supervisor: J-M. Tarascon.
March 2009 - August 2009
IK4-IKERLAN Technology research centre
Position
  • R&D engineer internship
Description
  • Characterization of solid oxides for the anode of SOFCs. Supervisors: I. Villarreal and A. Laresgoiti.

Publications

Publications (31)
Article
We report the preparation and electrochemical properties of Na3V(PO3)3N made by ammonolysis. Na3V(PO3)3N is reversibly oxidized to Na2V(PO3)3N at high voltage (4.0 V vs. Na⁺/Na⁰ and 4.1 V vs. Li⁺/Li⁰) with an unusually small difference in the insertion/extraction voltage between both alkali metal reference electrodes. In both cases, the voltage hys...
Article
The program FAULTS has been used to simulate the X-ray powder diffraction (XRD), neutron powder diffraction (NPD), and electron diffraction (ED) patterns of several structural models for LiNi 1/3 Mn 1/3 Co 1/3 O 2 , including different types of ordering of the transition metal (TM) cations in the TM slabs, different amounts of Li ⁺ /Ni II+ cation m...
Article
Full-text available
The FAULTS program is a powerful tool for the refinement of diffraction patterns of materials with planar defects. A new release of the FAULTS program is herein presented, together with a number of new capabilities, aimed at improving the refinement process and evolving towards a more user-friendly approach. These include the possibility to refine...
Article
We report herein on the magnetic properties and structures of orthorhombic Li2M(SO4)2 (M = Co, Fe) and their oxidized phases LixFe(SO4)2 (x = 1, 1.5), which were previously studied as potential cathode materials for Li-ion batteries. The particular structure of these orthorhombic compounds (space group Pbca) consists of a three-dimensional network...
Article
The quest for new sustainable iron-based positive electrode materials for lithium-ion batteries recently led to the discovery of a new family of compounds with the general formula Li2M(SO4)2 with M = transition metal, which presents monoclinic and orthorhombic polymorphs. In terms of electrochemical performances, although both Li2Fe(SO4)2 polymorph...
Article
As part of a broad project to explore Li4MM’O6 materials (with M and M’ being selected from a wide variety of metals) as positive electrode materials for Li-ion batteries, the structures of Li4FeSbO6 materials with both stoichiometric and slightly lithium-deficient are studied here. For lithium content varying from 3.8 to 4.0 the color changes from...
Article
A new orthorhombic polymorph of Li2Fe(SO4)2 is prepared by high-energy ball milling of stoichiometric amounts of FeSO4 and Li2SO4 which results in well crystallized samples without noticeable amounts of the precursors after 5—10 h.
Article
To enhance the safety, cost, and energy density of Li-ion batteries, significant research efforts have been devoted to the search for new positive electrode materials that exhibit high redox potentials and are composed of low-cost, earth-abundant elements. Sulfate chemistry has yielded promising results for iron-based polyanionic electrode material...
Article
Full-text available
The search for high voltage cathodes for lithium-ion batteries has led to recent interest in the monoclinic Li2Fe(SO4)2 material which has a voltage of 3.83 V vs. lithium, the highest recorded for a fluorine-free iron-based compound. Here we investigate the defect, surface and lithium migration properties of the Li2M(SO4)2 (M = Fe, Mn, Co) material...
Article
Li-ion batteries have enabled a revolution in the way portable consumer-electronics are powered and will play an important role as large-scale electrochemical storage applications like electric vehicles and grid-storage are developed. The ability to identify and design promising new positive insertion electrodes will be vital in continuing to push...
Article
Mineralogy offers a large database to search for Li- or Na-based compounds having suitable structural features for acting as electrode materials, LiFePO4 being one example. Here we further explore this avenue and report on the electrochemical properties of the bloedite type compounds Na2M(SO4)2[middle dot]4H2O (M = Mg, Fe, Co, Ni, Zn) and their deh...
Article
In this paper, we report on the structural and magnetic properties, as deduced from susceptibility measurements and neutron powder diffraction experiments, of an orthorhombic nickel disulfate, Li2Ni(SO4)2. This phase presents NiO6 octahedra linked via SO4 groups only, leading to an antiferromagnetic behavior resulting from super-super-exchange inte...
Thesis
Full-text available
The next generations of Li- and Na-ion batteries will rely on the development of new sustainable, low-cost and safe positive electrode materials. To this end, we explored the world of minerals with an emphasis on spotting structures having the prerequisites for insertion and deinsertion of alkaline ions. From this survey, we embarked on the investi...
Article
New materials initially designed for battery electrodes are often of interest for magnetic study, because their chemical compositions include 3d transition metals. We report here on the magnetic properties of marinite phases Li2M(SO4)2 (M = Fe, Co, Mn) and Li1Fe(SO4)2, which all order antiferromagnetically at low temperature. From neutron powder di...
Article
Full-text available
Developing the next generations of Li- and Na-ion batteries relies on designing new sustainable, low-cost and safe electrode materials. In such an attempt, we investigated several series of bimetallic sulfates, among them we identified Na2Fe(SO4)(2)center dot 4H(2)O, Na2Fe(SO4)(2) and Li2Fe(SO4)(2), which present attractive electrochemical properti...
Article
Developing the next generations of Li-and Na-ion batteries relies on designing new sustainable, low-cost and safe electrode materials. In such an attempt, we investigated several series of bimetallic sulfates, among them we identified Na 2 Fe(SO 4) 2 ·4H 2 O, Na 2 Fe(SO 4) 2 and Li 2 Fe(SO 4) 2 , which present attractive electrochemical properties...
Article
The development of new electrode materials, which are composed of Earth-abundant elements that can be made via eco-efficient processes, is becoming absolutely necessary for reasons of sustainable production. The 3.9 V triplite-phase of LiFeSO4F, compared to the 3.6 V tavorite-phase, could satisfy this requirement provided the currently complex synt...
Article
We report on the preparation and electrochemical characterization of Li 2 M(SO 4) 2 (M=Co, Fe), where the Fe-based phase was previously unknown. Both compounds can be made at low temperatures (b 320 °C) and the Fe-based phase displays an open circuit voltage of 3.83 V vs. Li + /Li 0 for the Fe 3+ /Fe 2+ redox potential. This corresponds to the high...
Article
The new compounds (III), (VI), and (IX) crystallize as their Fe and Co counterparts with the maxwellite structure (tavorite-like framework) in the monoclinic space group C2/c.
Article
Our work in metal fluorosulphate chemistry, which was triggered by the discovery of the tavorite-phase of LiFeSO4F, has unveiled many novel Li- and Na-based phases with desirable electrochemical and/or transport properties. Further exploring this rich crystal chemistry, we have synthesized the Na-based magnesium, copper and zinc fluorosulphates, wh...
Article
Recently in the Li-ion battery community there has been an intense amount of attention focusing on developing positive electrodes which operate on the Fe2+/Fe3+ redox potential given that the environmental and economic advantages of Fe-based compounds compared to other transition metals are tremendous. Here we report that we have succeeded in prepa...
Article
CoSeO4 is prepared by neutralizing a solution of selenic acid with Co2(CO3)x(OH)y at 70 °C and used as precursor for the synthesis of NaCoSeO4F·2H2O by reaction with a stoichiometric amount of NaF at 80 °C.
Article
A novel hydrated fluoroselenate NaCoSeO(4)F·2H(2)O has been synthesized, and its structure determined. Like its sulfate homologue, NaCoSO(4)F·2H(2)O, the structure contains one-dimensional chains of corner-sharing MO(4)F(2) octahedra linked together through F atoms sitting in a trans configuration with respect to each other. The magnetic properties...
Article
Recently unveiled ‘alkali metal fluorosulphate (AMSO4F)’ class of compounds offers promising electrochemical and transport properties. Registering conductivity value as high as 10−7 S cm−1 in NaMSO4F phases, we explored the fluorosulphate group to design novel compounds with high Li-ion conductivity suitable for solid electrolyte applications. In t...
Article
Wrapped in IL: Solid electrolytes are key for safer lithium batteries. The novel LiZnSO4F fluorosulfate prepared by an ionic-liquid-assisted synthesis delivers high ionic conductivity at room temperature (see picture). The lithium-containing ionic-liquid layer tailors the ionic conductivity of inorganic composites by a surface effect. This finding...
Article
Searching for possible new cathode materials with the ability to outperform LiFePO4, our group has recently discovered LiFeSO4F, a novel metal fluorosulphate compound. Needing no further optimization, it delivers excellent reversible capacity (similar to 140 mAh/g) involving a 3.6 V Fe-II/III redox plateau. This parent fluorosulphate phase has been...

Projects

Projects (2)
Project
The overarching goal of ION-SELF is to transform the battery development cycle to enable accelerated, autonomous discovery of new electroactive materials, ultimately allowing for energy and power densities reaching the theoretical limits. To this end our general objectives are: (i) To achieve efficient utilization of AI algorithms for experimental planning; (ii)To control automated materials synthesis through in line receipt optimization. ION-SELF will be built in a systematic and modular way to validate models and workflows. Models will be based on first-principles atomistic calculations, machine learning algorithms, and artificial intelligence techniques, specifically developed to assist decision-making, automated experiments. Crucially, the ION-SELF project will integrate these models and experiments through a consistent close-loop transfer of inputs and outputs. In particular, initial materials compositions and synthesis conditions will be set up based on plausible parameters from known systems, and the results of the models and executed experiments will then be used to navigate the chemical spaces efficiently, transferring key findings back and forth in successive loops between atomistic modelling and experimental results.
Project
We combine advanced computational modelling and experimental techniques to speed up the discovery and synthesis of new battery materials. Based on the structural information contained in materials databases (such as the Inorganic Crystal Structure Database or the Crystallographic Open Database), we expect to identify promising candidates for the next generation of electrodes and solid state electrolytes by choosing suitable search criteria. We plan to automate and apply a high-throughput screening approach capable of quickly revealing the possible existence of good ionic (Li+ and Na+) conductor materials in the huge structural and compositional space of the explored databases. Thus, the process from the discovery of a material to its application can be shortened, and the development of new battery materials can be accelerated. Our theoretical approach combines electronic and atomistic simulation methods with different accuracy (bond-valence method and density functional theory) in order to maximize the efficiency and effectiveness of the search. We will then put forward the most promising candidate materials found to experimentally validate their synthesis and electrochemical performance. Furthermore, the structure–properties relationships identified along the high-throughput process will be thoroughly analysed to guide us in optimizing and designing new families of materials with better performance. Funding: Ministerio de Economia y Competitividad (MINECO) of the Spanish Government through Proyectos I + D Retos 2016 program (Project Ref.: ENE2016-81020-R).