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Träfflista för sökning "WFRF:(Johansson Patrik 1969) srt2:(2020-2021)"

Sökning: WFRF:(Johansson Patrik 1969) > (2020-2021)

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1.
  • Wickerts, Sanna, 1992, et al. (författare)
  • Energy storage with less metal scarcity? Prospective life cycle assessment of lithium-sulfur batteries with a focus on mineral resources.
  • 2021
  • Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
    • In order to reduce the global dependency on fossil fuels by adopting renewable energy technologies and advancing electromobility, batteries are a key technology. Lithium-ion batteries (LIBs) are currently the dominant rechargeable battery technology, mainly due to their high energy density. However, most LIBs contain a number of geochemically scarce metals, e.g.cobalt, lithium and nickel. The production of LIBs is furthermore associated with considerable environmental impacts. Battery researchers and companies therefore try to develop the next generation batteries (NGBs) with the same or even higher energy densities than LIBs, while requiring less of scarce metals and causing lower environmental impacts. One promising NGB technology is the lithium-sulfur (Li-S) battery, with a potential to significantly improve energy density as compared to current state-of-the-art LIBs. Although Li-S batteries still face a number of scientific and technical challenges, they have a significant advantage over LIBs from a resource point of view: the cells do not require any scarce metals besides lithium. Using prospective life cycle assessment, we will assess the life-cycle environmental impacts of Li-S batteries and compare them to those of LIBs, both modeled at large-scale production. In order to investigate the effect of using less scarce metals on resource impacts, the mineral resource impact category will be given extra attention. We will therefore include a range of mineral resource impact assessment methods, e.g. the abiotic depletion indicator, the surplus ore indicator, and the recently developed crustal scarcity indicator, which takes an explicit long-term perspective on elemental resources in the Earth’s crust. The overall aim is thus to compare the prospective life-cycle impacts of this particular NGB to those of LIBs, with a focus on mineral resources.
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2.
  • Andersson, Rasmus, 1990, et al. (författare)
  • CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit
  • 2021
  • Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 42:23, s. 1632-1642
  • Tidskriftsartikel (refereegranskat)abstract
    • We present CHAMPION (Chalmers hierarchical atomic, molecular, polymeric, and ionic analysis toolkit): a software developed to automatically detect time-dependent bonds between atoms based on their dynamics, classify the local graph topology around them, and analyze the physicochemical properties of these topologies by statistical physics. In stark contrast to methodologies where bonds are detected based on static conditions such as cut-off distances, CHAMPION considers pairs of atoms to be bound only if they move together and act as a bound pair over time. Furthermore, the time-dependent global bond graph is possible to split into dynamically shifting connected components or subgraphs around a certain chemical motif and thereby allow the physicochemical properties of each such topology to be analyzed by statistical physics. Applicable to condensed matter and liquids in general, and electrolytes in particular, this allows both quantitative and qualitative descriptions of local structure, as well as dynamical processes such as speciation and diffusion. We present here a detailed overview of CHAMPION, including its underlying methodology, implementation, and capabilities.
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3.
  • Andersson, Rasmus, 1990, et al. (författare)
  • Ion Transport Mechanisms via Time-Dependent Local Structure and Dynamics in Highly Concentrated Electrolytes
  • 2020
  • Ingår i: Journal of the Electrochemical Society. - : The Electrochemical Society. - 1945-7111 .- 0013-4651. ; 167:14
  • Tidskriftsartikel (refereegranskat)abstract
    • Highly concentrated electrolytes (HCEs) are attracting interest as safer and more stable alternatives to current lithium-ion battery electrolytes, but their structure, solvation dynamics and ion transport mechanisms are arguably more complex. We here present a novel general method for analyzing both the structure and the dynamics, and ultimately the ion transport mechanism(s), of electrolytes including HCEs. This is based on automated detection of bonds, both covalent and coordination bonds, including how they dynamically change, in molecular dynamics (MD) simulation trajectories. We thereafter classify distinct local structures by their bond topology and characterize their physicochemical properties by statistical mechanics, giving both a qualitative and quantitative description of the structure, solvation and coordination dynamics, and ion transport mechanism(s). We demonstrate the method by in detail analyzing an ab initio MD simulation trajectory of an HCE consisting of the LiTFSI salt dissolved in acetonitrile at a 1:2 molar ratio. We find this electrolyte to form a flexible percolating network which limits vehicular ion transport but enables the Li+ ions to move between different TFSI coordination sites along with their first solvation shells. In contrast, the TFSI anions are immobilized in the network, but often free to rotate which further facilitates the Li+ hopping mechanism.Highly concentrated electrolytes (HCEs) are attracting interest as safer and more stable alternatives to current lithium-ion battery electrolytes, but their structure, solvation dynamics and ion transport mechanisms are arguably more complex. We here present a novel general method for analyzing both the structure and the dynamics, and ultimately the ion transport mechanism(s), of electrolytes including HCEs. This is based on automated detection of bonds, both covalent and coordination bonds, including how they dynamically change, in molecular dynamics (MD) simulation trajectories. We thereafter classify distinct local structures by their bond topology and characterize their physicochemical properties by statistical mechanics, giving both a qualitative and quantitative description of the structure, solvation and coordination dynamics, and ion transport mechanism(s). We demonstrate the method by in detail analyzing an ab initio MD simulation trajectory of an HCE consisting of the LiTFSI salt dissolved in acetonitrile at a 1:2 molar ratio. We find this electrolyte to form a flexible percolating network which limits vehicular ion transport but enables the Li+ ions to move between different TFSI coordination sites along with their first solvation shells. In contrast, the TFSI anions are immobilized in the network, but often free to rotate which further facilitates the Li+ hopping mechanism. Highly concentrated electrolytes (HCEs) are attracting interest as safer and more stable alternatives to current lithium-ion battery electrolytes, but their structure, solvation dynamics and ion transport mechanisms are arguably more complex. We here present a novel general method for analyzing both the structure and the dynamics, and ultimately the ion transport mechanism(s), of electrolytes including HCEs. This is based on automated detection of bonds, both covalent and coordination bonds, including how they dynamically change, in molecular dynamics (MD) simulation trajectories. We thereafter classify distinct local structures by their bond topology and characterize their physicochemical properties by statistical mechanics, giving both a qualitative and quantitative description of the structure, solvation and coordination dynamics, and ion transport mechanism(s). We demonstrate the method by in detail analyzing an ab initio MD simulation trajectory of an HCE consisting of the LiTFSI salt dissolved in acetonitrile at a 1:2 molar ratio. We find this electrolyte to form a flexible percolating network which limits vehicular ion transport but enables the Li+ ions to move between different TFSI coordination sites along with their first solvation shells. In contrast, the TFSI anions are immobilized in the network, but often free to rotate which further facilitates the Li+ hopping mechanism.
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4.
  • Armand, M., et al. (författare)
  • Review-Development of Huckel Type Anions: From Molecular Modeling to Industrial Commercialization. A Success Story
  • 2020
  • Ingår i: Journal of the Electrochemical Society. - : The Electrochemical Society. - 1945-7111 .- 0013-4651. ; 167:7
  • Forskningsöversikt (refereegranskat)abstract
    • This paper reviews the battery electrolyte technologies involving Huckel-type salts as a major electrolyte component. The concept was initially proposed by M. Armand in 1995 and then explored by several research groups. In the present review studies on the optimization of the electrolyte composition starting from molecular modeling through enhancing the yield of the salt synthesis to structural characterization and electrochemical performance are described. Furthermore, the use of the optimized electrolytes in a variety of lithium-ion and post-lithium batteries is presented and discussed. Finally, the commercialization of the up to date technology by Arkema is discussed as well as the performance of the present Huckel anion based electrolytes as compared to other marketed electrolyte technologies.
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5.
  • Arroyo-De Dompablo, M. Elena, et al. (författare)
  • Achievements, Challenges, and Prospects of Calcium Batteries
  • 2020
  • Ingår i: Chemical Reviews. - : American Chemical Society (ACS). - 0009-2665 .- 1520-6890. ; 120:14, s. 6331-6357
  • Forskningsöversikt (refereegranskat)abstract
    • This Review flows from past attempts to develop a (rechargeable) battery technology based on Ca via crucial breakthroughs to arrive at a comprehensive discussion of the current challenges at hand. The realization of a rechargeable Ca battery technology primarily requires identification and development of suitable electrodes and electrolytes, which is why we here cover the progress starting from the fundamental electrode/electrolyte requirements, concepts, materials, and compositions employed and finally a critical analysis of the state-of-the-art, allowing us to conclude with the particular roadblocks still existing. As for crucial breakthroughs, reversible plating and stripping of calcium at the metal-anode interface was achieved only recently and for very specific electrolyte formulations. Therefore, while much of the current research aims at finding suitable cathodes to achieve proof-of-concept for a full Ca battery, the spectrum of electrolytes researched is also expanded. Compatibility of cell components is essential, and to ensure this, proper characterization is needed, which requires design of a multitude of reliable experimental setups and sometimes methodology development beyond that of other next generation battery technologies. Finally, we conclude with recommendations for future strategies to make best use of the current advances in materials science combined with computational design, electrochemistry, and battery engineering, all to propel the Ca battery technology to reality and ultimately reach its full potential for energy storage.
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6.
  • Barros Neves de Araújo, Rafael, 1985, et al. (författare)
  • Towards novel calcium battery electrolytes by efficient computational screening
  • 2021
  • Ingår i: Energy Storage Materials. - : Elsevier BV. - 2405-8297. ; 39, s. 89-95
  • Tidskriftsartikel (refereegranskat)abstract
    • The development of Ca conducting electrolytes is key to enable functional rechargeable Ca batteries. The here presented screening strategy is initially based on a combined density functional theory (DFT) and conductor-like screening model for real solvents (COSMO-RS) approach, which allows for a rational selection of electrolyte solvent based on a set of physico-chemical and electrochemical properties: solvation power, electrochemical stability window, viscosity, and flash and boiling points. Starting from 81 solvents, N,N-dimethylformamide (DMF) was chosen as solvent for further studies of cation-solvent interactions and subsequent comparisons vs. cation-anion interactions possibly present in electrolytes, based on a limited set of Ca-salts. A Ca first solvation shell of [Ca(DMF) ] was found to be energetically preferred, even as compared to ion-pairs and aggregates, especially for PF and TFSI as the anions. Overall, this points to Ca(TFSI) and Ca(PF ) dissolved in DMF to be a promising base electrolyte for Ca batteries from a physico-chemical point-of-view. While electrochemical assessments certainly are needed to verify this promise, the screening strategy presented is efficient and a useful stepping-stone to reduce the overall R&D effort.
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7.
  • Bitenc, Jan, et al. (författare)
  • Concept and electrochemical mechanism of an Al metal anode - organic cathode battery
  • 2020
  • Ingår i: Energy Storage Materials. - : Elsevier BV. - 2405-8297 .- 2405-8289. ; 24, s. 379-383
  • Tidskriftsartikel (refereegranskat)abstract
    • Aluminum (Al) batteries are fundamentally a promising future post-Li battery technology. The recently demonstrated concept of an Al-graphite battery represents some significant progress for the technology, but the cell energy density is still very modest and limited by the quantity of the AlCl3 based electrolyte, as it relies on AlCl4- intercalation. For further progress, cathode materials capable of an electrochemical reaction with Al positively charged species are needed. Here such a concept of an Al metal anode - organic cathode battery based on anthraquinone (AQ) electrochemistry with a discharge voltage of 1.1 V is demonstrated. Further improvement of both the cell capacity retention and rate capability is achieved by nano-structured and polymerized cathodes. The intricate electrochemical mechanism is proven to be that the anthraquinone groups undergo reduction of their carbonyl bonds during discharge and become coordinated by AlCl2+ species. Altogether the Al metal anode - AQ cathode cell has almost the double energy density of the state-of-the-art Al-graphite battery.
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8.
  • Bouchal, Roza, 1990, et al. (författare)
  • Monitoring Polysulfide Solubility and Diffusion in Fluorinated Ether-Based Electrolytes by Operando Raman Spectroscopy
  • 2020
  • Ingår i: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 3:5, s. 397-401
  • Tidskriftsartikel (refereegranskat)abstract
    • Polysulfide (PS) solubility is a key property of Li-S battery electrolytes for the conversion reaction(s) at the electrolyte-electrode interface. When PSs shuttle between the composite C/S cathode and the lithium metal anode, however, this leads to a continuous loss of active material and thus rapid capacity fading. In order to restrict the shuttle effect, fluorinated ethers have recently been proposed as a remedy; by only sparsely dissolving PSs they physically block the diffusion. We show here how the diffusion of PSs in fluorinated ethers, as monitored by operando Raman spectroscopy, is selective and that only short-chain PS (S42-) are soluble and diffuse. This fundamental observation can be used to further leverage the practical performance of Li-S batteries by novel electrolyte design.
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9.
  • Clarke-Hannaford, Jonathan, et al. (författare)
  • Spectroscopic and Computational Study of Boronium Ionic Liquids and Electrolytes
  • 2021
  • Ingår i: Chemistry - A European Journal. - : Wiley. - 1521-3765 .- 0947-6539. ; 27:50, s. 12826-12834
  • Tidskriftsartikel (refereegranskat)abstract
    • Boronium cation-based ionic liquids (ILs) have demonstrated high thermal stability and a >5.8 V electrochemical stability window. Additionally, IL-based electrolytes containing the salt LiTFSI have shown stable cycling against the Li metal anode, the “Holy grail” of rechargeable lithium batteries. However, the basic spectroscopic characterisation needed for further development and effective application is missing for these promising ILs and electrolytes. In this work, attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy and density functional theory (DFT) calculations are used in combination to characterise four ILs and electrolytes based on the [NNBH2]+ and [(TMEDA)BH2]+ boronium cations and the [FSI]− and [TFSI]− anions. By using this combined experimental and computational approach, proper understanding of the role of different ion-ion interactions for the Li cation coordination environment in the electrolytes was achieved. Furthermore, the calculated vibrational frequencies assisted in the proper mode assignments for the ILs and in providing insights into the spectroscopic features expected at the interface created when they are adsorbed on a Li(001) surface. A reproducible synthesis procedure for [(TMEDA)BH2]+ is also reported. The fundamental findings presented in this work are beneficial for any future studies that utilise IL based electrolytes in next generation Li metal batteries.
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10.
  • Clarke-Hannaford, Jonathan, et al. (författare)
  • The (In-)Stability of the Ionic Liquids [(TMEDA)BH2][TFSI] and -[FSI] on the Li(001) Surface
  • 2021
  • Ingår i: Batteries and Supercaps. - : Wiley. - 2566-6223. ; 4:7, s. 1126-1134
  • Tidskriftsartikel (refereegranskat)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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