| 1. |
- Castelli, Ivano E., et al.
(author)
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Data Management Plans : the Importance of Data Management in the BIG-MAP Project
- 2021
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In: Batteries & Supercaps. - : John Wiley & Sons. - 2566-6223. ; 4:12, s. 1803-1812
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Journal article (peer-reviewed)abstract
- Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU H2020 BIG-MAP project-a cross-disciplinary project targeting disruptive battery-material discoveries. Essential for reaching the goal is extensive sharing of research data across scales, disciplines and stakeholders, not limited to BIG-MAP and the European BATTERY 2030+ initiative but within the entire battery community. The key challenges faced in developing the data management plan for such a large and complex project were to generate an overview of the enormous amount of data that will be produced, to build an understanding of the data flow within the project and to agree on a roadmap for making all data FAIR (findable, accessible, interoperable, reusable). This paper describes the process we followed and how we structured the plan.
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| 2. |
- Clarke-Hannaford, Jonathan, et al.
(author)
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The (In-)Stability of the Ionic Liquids [(TMEDA)BH2][TFSI] and -[FSI] on the Li(001) Surface
- 2021
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In: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:7, s. 1126-1134
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Journal article (peer-reviewed)abstract
- Electrolytes that can enable the use of a Li metal anode at a vast 3860 mAh/g, in place of currently used graphite anodes (372 mAh/g), are required for the advancement of next-generation rechargeable Li batteries. Both quaternary ammonium and boronium (trimethylamine)(dimethylethylamine)dihydroborate [NNBH2](+) cation-based ionic liquids (ILs) show high electrochemical stability windows and thermal stability for use in Li batteries. Cyclization of the former cation shows improved electrolyte stability compared to the open-chain counterpart. However, it is not known whether this is the case for the cyclic derivative of [NNBH2](+), N,N,N',N'-tetramethylethylenediamine)dihydroborate [(TMEDA)BH2](+). Here, the details of the initial stages of solid-electrolyte interphase (SEI) layer formation on a lithium metal surface, Li(001), for the [(TMEDA)BH2](+) based ILs are revealed using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. These indicate that [(TMEDA)BH2](+) remains intact, displaying a similarly weak interaction with the Li metal surface as the open-chain analogue. The chemical stability shown by the boronium cation indicates spontaneous and unwanted side reactions with the Li anode are unlikely to occur, which could help to facilitate long-term cycling stability of the battery. Altogether, the findings suggest the [(TMEDA)BH2](+) ILs, like their [NNBH2](+) IL counterparts, are viable candidates for rechargeable Li metal batteries.
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| 3. |
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| 4. |
- Gustafsson, Olof, et al.
(author)
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Design and Operation of an Operando Synchrotron Diffraction Cell Enabling Fast Cycling of Battery Materials
- 2021
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In: Batteries & Supercaps. - : John Wiley & Sons. - 2566-6223. ; 4:10, s. 1599-1604
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Journal article (peer-reviewed)abstract
- Operation of a battery typically involves dynamic and non-equilibrium processes, making real time operando techniques crucial for understanding their nature. Operando X-ray diffraction is an important technique for investigating metastable intermediates and non-equilibrium phase transitions in crystalline electrode materials. Currently employed experimental setups often apply a disruptive approach to cell design, whereby the integrity of standard electrochemical cells is compromised to facilitate collection of high-quality diffraction data. Here, we present a non-disruptive approach to adapting the use of a standard pouch cell that enables fast and long-term cell cycling. Suitability of the setup is demonstrated on the well-studied cathode material LiNi0.5Mn1.5O4. While exhibiting comparable electrochemical behavior to a standard pouch cell up to a current rate of 8 C (∼6.6 mA cm−2), phase transitions could be monitored accurately. Thus, the cell provides a new alternative to investigating non-equilibrium transitions and long-term aging effects in battery materials.
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| 5. |
- Jankowski, Piotr, 1990, et al.
(author)
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Designing High-Performant Lithium Battery Electrolytes by Utilizing Two Natures of Li+ Coordination: LiTDI/LiTFSI in Tetraglyme
- 2021
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In: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:4, s. 205-213
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Journal article (peer-reviewed)abstract
- Highly concentrated electrolytes (HCEs) based on glymes, such as tetraglyme (G4), are currently the focus of much battery research, primarily due to their unique properties - especially with respect to ion transport and electrochemical stability. While the LiTFSI-G4 and LiTDI-G4 systems both have been studied extensively, we here design their hybrid electrolytes to answer; will the resulting properties be averages/superpositions or will there be synergies created? We find the latter to be true and demonstrate that the most performant electrolytes are obtained by introducing a minor amount of LiTDI to an LiTFSI based electrolyte, which promotes the disproportionation and formation of "free" cations and at the same to avoid large aggregates - shown comprehensively both experimentally and by different modelling approaches and analyses combined. This electrolyte composition strategy can be generalized to other salts and solvents and thus a route towards a flora of novel battery electrolytes is here suggested.
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| 6. |
- Jankowski, Piotr, 1990, et al.
(author)
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Prospects for Improved Magnesocene-Based Magnesium Battery Electrolytes
- 2021
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In: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:8, s. 1335-1343
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Journal article (peer-reviewed)abstract
- Magnesium batteries are currently attracting a lot of interest as a next generation battery technology. One critical issue is to find a suitable electrolyte and herein we explore an electrolyte based on magnesocene (MgCp2) in tetrahydrofuran (THF), aiming for low-voltage Mg batteries, with respect to: Mg plating characteristics, electrochemical stability windows, electrolyte speciation, and electrolyte decomposition reactions; both experimentally and computationally. Overall, the electrolyte does not seem to decompose on a Mg metal anode and most likely reduced solvation of Mg2+ by the Cp- anion is important and species such as MgCp2THF2 may play an important role for Mg plating with small overpotential. The oxidation limit is largely determined by the Cp- anion and density functional theory predicted oxidation reactions point to polymerized end-products to be possible. Furthermore, in silico substitution studies enable us to establish the prospects of some Cp- anion derivatives to further improve the oxidative stability, but still the Mg2+ solvation must be monitored for ease of reduction and Mg plating.
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| 7. |
- Jeschke, Steffen, 1986, et al.
(author)
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Supervised Machine Learning-Based Classification of Li-S Battery Electrolytes
- 2021
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In: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:7, s. 1156-1162
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Journal article (peer-reviewed)abstract
- Machine learning (ML) approaches have the potential to create a paradigm shift in science, especially for multi-variable problems at different levels. Modern battery R&D is an area intrinsically dependent on proper understanding of many different molecular level phenomena and processes alongside evaluation of application level performance: energy, power, efficiency, life-length, etc. One very promising battery technology is Li-S batteries, but the polysulfide solubility in the electrolyte must be managed. Today, many different electrolyte compositions and concepts are evaluated, but often in a more or less trial-and-error fashion. Herein, we show how supervised ML can be applied to accurately classify different Li-S battery electrolytes a priori based on predicting polysulfide solubility. The developed framework is a combined density functional theory (DFT) and statistical mechanics (COSMO-RS) based quantitative structure-property relationship (QSPR) model which easily can be extended to other battery technologies and electrolyte properties.
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| 8. |
- Johansson, Patrik, 1969, et al.
(author)
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Ten Ways to Fool the Masses When Presenting Battery Research
- 2021
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In: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:12, s. 1785 -1788
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Journal article (other academic/artistic)abstract
- As scientists within the field of battery research we may often find it quite difficult to match and trust the promises given in press releases and high-profile papers. Even though there are real breakthroughs, where the results indeed are as impressive as they are marketed to be, we may as often find the reporting of "revolutionary" results to omit critical aspects of the methods and materials used. The absolute majority of researchers do not actively pursue to present their science in any untrue fashion, but poor (ethical) judgement could affect anyone working long hours in a gloomy lab at dusk and at the same time feel being pressed for publications and citations. Here, we outline ten ways to make your results appear more attractive and ground-breaking than they actually are, especially to laypeople that might not appreciate the full range of difficulties associated with battery research. Consider it a light-hearted entry with respect to scientific quality in methodology and dissemination, that might assist you in looking for nebulous reporting practices in your own and your peers' work, but please do not consider it a guide, but a humorous contrast to the real publishing guidelines recently launched
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| 9. |
- Lee, Tian Khoon, et al.
(author)
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Polyester-ZrO2 Nanocomposite Electrolytes with High Li Transference Numbers for Ambient Temperature All-Solid-State Lithium Batteries
- 2021
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In: Batteries & Supercaps. - : John Wiley & Sons. - 2566-6223. ; 4:4, s. 653-662
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Journal article (peer-reviewed)abstract
- Polyester- and polycarbonate-based polymer electrolytes have attracted great interest after displaying promising functionality for solid-state Li batteries. In this present work, poly(epsilon-caprolactone-co-trimethylene carbonate) electrolytes are further developed by the inclusion of ZrO2 particles, prepared by an in situ sol-gel method. SEM micrographs show that the ZrO2 particles are uniform and 30-50 nm in size. Contrary to many studies on filler-polymer electrolytes, the changes in ionic conductivity are less significant upon addition of zirconia filler to the polymer electrolyte, but remain at similar to 10(-5) S cm(-1) at room temperature. This can be explained by the amorphous nature of the polymer. Instead, high lithium transference numbers (0.83-0.87) were obtained. Plating/stripping tests with Li metal electrodes show long-term cycling performance for >1000 cycles at 0.2 mA cm(-2). Promising solid-state lithium battery cycling results at ambient temperature using the material are also shown.
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| 10. |
- Mogensen, Ronnie, et al.
(author)
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An Attempt to Formulate Non-Carbonate Electrolytes for Sodium-Ion Batteries
- 2021
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In: Batteries & Supercaps. - : John Wiley & Sons. - 2566-6223. ; 4:5, s. 791-814
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Journal article (peer-reviewed)abstract
- Non-aqueous carbonate solvents have been the main choice for the development of lithium-ion batteries, and similarly most research on sodium-ion batteries have been performed using carbonate-based solvents. However, the differences between sodium and lithium batteries – in term chemistry/electrochemistry properties as well as electrode materials used – open up opportunities to have a new look at solvents that have attracted little attention as electrolyte solvent. This work investigates properties of a wide range of different solvent classes in the context of sodium-ion battery electrolytes and compares them to the performance of propylene carbonate. The thirteen solvents studied here include one or several members of glymes, carbonates, lactones, esters, pyrrolidones, sulfones, and alkyl phosphates. Out of those, five outperforming solvents of γ-butyrolactone (GBL), γ-valerolactone (GVL), N-methyl-2-pyrrolidone (NMP), propylene carbonate (PC), and trimethyl phosphate (TMP) were further investigated using additives of ethylene sulfite (ES), vinylene carbonate (VC), fluoroethylene carbonate (FEC), prop-1-ene-1,3-sultone (PES), sulfolane (TMS), tris(trimethylsilyl) phosphite (TTSPI), and sodium bis(oxalato)borate (NaBOB). The solvents TMS and tetraethylene glycol dimethyl ether (TEGDME) were tested in 1 : 1 mixtures by volume with the co-solvents; NMP, dimethoxyethane (DME), and TMP. All electrolytes used NaPF6 as the salt. Primary evaluation relied on electrochemical cycling of full-cell sodium-ion batteries consisting of Prussian white cathodes and hard-carbon anodes. Galvanostatic cycling was performed using both two- and three-electrode cells, in addition, cyclic and linear sweep voltammetry was used to further evaluate the electrolyte formulations. Moreover, the resistance was measured on the anode and cathode, using Intermittent current interruption (ICI) technique.
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