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7 results on '"Bernhard T. Leube"'

1. A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning

Author

Cameron J. Hargreaves, Michael W. Gaultois, Luke M. Daniels, Emma J. Watts, Vitaliy A. Kurlin, Michael Moran, Yun Dang, Rhun Morris, Alexandra Morscher, Kate Thompson, Matthew A. Wright, Beluvalli-Eshwarappa Prasad, Frédéric Blanc, Chris M. Collins, Catriona A. Crawford, Benjamin B. Duff, Jae Evans, Jacinthe Gamon, Guopeng Han, Bernhard T. Leube, Hongjun Niu, Arnaud J. Perez, Aris Robinson, Oliver Rogan, Paul M. Sharp, Elvis Shoko, Manel Sonni, William J. Thomas, Andrij Vasylenko, Lu Wang, Matthew J. Rosseinsky, and Matthew S. Dyer

Subjects
Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765
Abstract

Abstract The application of machine learning models to predict material properties is determined by the availability of high-quality data. We present an expert-curated dataset of lithium ion conductors and associated lithium ion conductivities measured by a.c. impedance spectroscopy. This dataset has 820 entries collected from 214 sources; entries contain a chemical composition, an expert-assigned structural label, and ionic conductivity at a specific temperature (from 5 to 873 °C). There are 403 unique chemical compositions with an associated ionic conductivity near room temperature (15–35 °C). The materials contained in this dataset are placed in the context of compounds reported in the Inorganic Crystal Structure Database with unsupervised machine learning and the Element Movers Distance. This dataset is used to train a CrabNet-based classifier to estimate whether a chemical composition has high or low ionic conductivity. This classifier is a practical tool to aid experimentalists in prioritizing candidates for further investigation as lithium ion conductors.

Published
2023
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2. Activation of anionic redox in d0 transition metal chalcogenides by anion doping

Author

Bernhard T. Leube, Clara Robert, Dominique Foix, Benjamin Porcheron, Remi Dedryvère, Gwenaëlle Rousse, Elodie Salager, Pierre-Etienne Cabelguen, Artem M. Abakumov, Hervé Vezin, Marie-Liesse Doublet, and Jean-Marie Tarascon

Subjects
Science
Abstract

Activation of anionic redox in battery materials promises great benefits for battery materials, but remains an elusive phenomenon. Here, the authors present anion-doping as a novel strategy to unlock electrochemical activity in the cobalt/nickel free cathode material, Li2TiS3-xSex.

Published
2021
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4. Layered Sodium Titanium Trichalcogenide Na2TiCh3 Framework (Ch = S, Se): A Rich Crystal and Electrochemical Chemistry

Author

Bernhard T. Leube, Elodie Salager, Erwan Chesneau, Gwenaëlle Rousse, Hervé Vezin, Artem M. Abakumov, Jean-Marie Tarascon, Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), Collège de France - Chaire Chimie du solide et énergie, Chimie du solide et de l'énergie (CSE), Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Conditions Extrêmes et Matériaux : Haute Température et Irradiation (CEMHTI), Université d'Orléans (UO)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Skolkovo Institute of Science and Technology [Moscow] (Skoltech), Université de Lille, CNRS, and Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Chemical Engineering, Materials Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, General Chemistry
Abstract

International audience; The synthesis and characterization of novel alkaline-rich transition-metal chalcogenides is an intriguing task for solid-state chemists and battery researchers. This class of materials allures by its rich compositional variety, high theoretical capacities, and sometimes surprising electrochemistry. Using electrochemically inactive O3-type Li2TiS3 as a starting point, we embark on the synthesis and electrochemical characterization of five novel chalcogenides: Na2TiS3, Na2TiSe3, Na2ZrS3, Na2ZrSe3, and finally Na1.5[Li0.5Ti]S3. All compounds crystallize in the layered O3 structure type but show different electrochemical activities. In particular, Na2TiS3 proves to be an interesting cathode material: the exchange of Li for Na unlocks electrochemical activity and allows for sustained electrochemical cycling of up to 1.8 Na per formula unit. We elucidate the structural evolution of the NaxTiS3 framework during cycling and find a reversible structural transformation from O3 to O1 stacking of the TiS3 octahedral layers. These findings could help understand the origin of anionic redox activity in the materials based on d0 transition metals while opening another direction toward cathode materials comprising solely abundant elements.

Published
2022
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5. Activation of anionic redox in d0 transition metal chalcogenides by anion doping

Author

Jean-Marie Tarascon, Artem M. Abakumov, Dominique Foix, Marie-Liesse Doublet, Elodie Salager, Rémi Dedryvère, Bernhard T. Leube, Hervé Vezin, Clara Robert, Gwenaëlle Rousse, Pierre-Etienne Cabelguen, Benjamin Porcheron, Université de Lille, CNRS, Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE], Collège de France (CdF (institution)), Réseau sur le stockage électrochimique de l'énergie (RS2E), Université de Nantes (UN)-Aix Marseille Université (AMU)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Conditions Extrêmes et Matériaux : Haute Température et Irradiation (CEMHTI), Université d'Orléans (UO)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), European Project: 670116,H2020,ERC-2014-ADG,ARPEMA(2015), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Aix Marseille Université (AMU)-Université de Pau et des Pays de l'Adour (UPPA)-Université de Nantes (UN)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université d'Orléans (UO), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), and Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Subjects
inorganic chemicals, Materials science, Science, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, Electrochemistry, 01 natural sciences, 7. Clean energy, Redox, General Biochemistry, Genetics and Molecular Biology, Ion, Transition metal, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Twist, Multidisciplinary, Doping, Cationic polymerization, [CHIM.MATE]Chemical Sciences/Material chemistry, General Chemistry, 021001 nanoscience & nanotechnology, Electron localization function, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Crystallography, [CHIM.POLY]Chemical Sciences/Polymers, 0210 nano-technology
Abstract

Expanding the chemical space for designing novel anionic redox materials from oxides to sulfides has enabled to better apprehend fundamental aspects dealing with cationic-anionic relative band positioning. Pursuing with chalcogenides, but deviating from cationic substitution, we here present another twist to our band positioning strategy that relies on mixed ligands with the synthesis of the Li2TiS3-xSex solid solution series. Through the series the electrochemical activity displays a bell shape variation that peaks at 260 mAh/g for the composition x = 0.6 with barely no capacity for the x = 0 and x = 3 end members. We show that this capacity results from cumulated anionic (Se2−/Sen−) and (S2−/Sn−) and cationic Ti3+/Ti4+ redox processes and provide evidence for a metal-ligand charge transfer by temperature-driven electron localization. Moreover, DFT calculations reveal that an anionic redox process cannot take place without the dynamic involvement of the transition metal electronic states. These insights can guide the rational synthesis of other Li-rich chalcogenides that are of interest for the development of solid-state batteries.

Published
2021
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6. Icosahedral metallacarborane/carborane species derived from 1,1′-bis(o-carborane)

Author

David Ellis, David McKay, Stuart MacGregor, Cesar Palmero, Antony P. Y. Chan, Laure Jourdan, Bernhard T. Leube, Alan J. Welch, Wing Y. Man, Gobika Thiripuranathar, and Georgina M. Rosair

Subjects
Inorganic Chemistry, Metal, Crystallography, chemistry.chemical_compound, Icosahedral symmetry, Chemistry, visual_art, visual_art.visual_art_medium, Carborane, Isomerization, Toluene
Abstract

Examples of singly-metallated derivatives of 1,1'-bis(o-carborane) have been prepared and spectroscopically and structurally characterised. Metallation of [7-(1'-1',2'-closo-C2B10H11)-7,8-nido-C2B9H10](2-) with a {Ru(p-cymene)}(2+) fragment affords both the unisomerised species [1-(1'-1',2'-closo-C2B10H11)-3-(p-cymene)-3,1,2-closo-RuC2B9H10] (2) and the isomerised [8-(1'-1',2'-closo-C2B10H11)-2-(p-cymene)-2,1,8-closo-RuC2B9H10] (3), and 2 is easily transformed into 3 with mild heating. Metallation with a preformed {CoCp}(2+) fragment also affords a 3,1,2-MC2B9-1',2'-C2B10 product [1-(1'-1',2'-closo-C2B10H11)-3-Cp-3,1,2-closo-CoC2B9H10] (4), but if CoCl2/NaCp is used followed by oxidation the result is the 2,1,8-CoC2B9-1',2'-C2B10 species [8-(1'-1',2'-closo-C2B10H11)-2-Cp-2,1,8-closo-CoC2B9H10] (5). Compound 4 does not convert into 5 in refluxing toluene, but does do so if it is reduced and then reoxidised, perhaps highlighting the importance of the basicity of the metal fragment in the isomerisation of metallacarboranes. A computational study of 1,1'-bis(o-carborane) is in excellent agreement with a recently-determined precise crystallographic study and establishes that the {1',2'-closo-C2B10H11} fragment is electron-withdrawing compared to H.

Published
2015
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7. Bis-Calix[4]arenes: From Ligand Design to the Directed Assembly of a Metal–Organic Trigonal Antiprism

Author

Sergio Sanz, Ross McLellan, Rob Clowes, Kevin J. Gagnon, Paul Murphy, Scott J. Dalgarno, Marco Coletta, Euan K. Brechin, Andrew I. Cooper, Bernhard T. Leube, Simon J. Teat, and Martin J. Paterson

Subjects
010405 organic chemistry, Stereochemistry, Ligand, Chemistry, Metal ions in aqueous solution, Organic Chemistry, Supramolecular chemistry, General Chemistry, Methylene bridge, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Paramagnetism, Crystallography, chemistry.chemical_compound, Calixarene, Thermal stability, Linker
Abstract

Calix[4]arenes (C[4]s) are versatile platforms for the construction of polymetallic clusters containing paramagnetic metal ions. Synthetic modification at the C[4] methylene bridge allows for the design of bis-C[4]s that, depending on the linker employed, can be used to either dictate which clusters can be formed or direct the assembly of a new metal-organic polyhedron (MOP). The assembly resulting from the latter approach displays thermal stability and uptake of N2 or H2 gas, confirming that this is a viable route to the synthesis of new, functional supramolecular architectures.

Published
2016
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