| 1. |
- Ebadi, Mahsa
(författare)
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Modelling the Molecular World of Electrolytes and Interfaces : Delving into Li-Metal Batteries
- 2019
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Lithium metal batteries (LMBs) are potential candidates for powering portable electronic devices and for electromobility. However, utilizing the reactive Li metal electrode means tackling serious challenges in terms of safety risks. A better understanding of electrolytes and solid electrolyte interphase (SEI) formation are highly important in order to improve these issues.In this thesis, density functional theory (DFT) and molecular dynamics (MD) are used to explore novel electrolyte systems and the interfacial chemistry of electrolyte/Li metal surfaces. In the first part, the electronic structure and possible decompositions pathways of organic carbonates at the Li metal surface are investigated, which provide information about initial SEI formation. Computed X-ray photoelectron spectroscopy (XPS) for these interfacial compounds is used as a tool to find likely electrolyte decomposition pathways and are supported by direct comparison with the experimental results. The electronic structure and computed XPS spectra of electrolyte solvents and the LiNO3 additive on Li metal by DFT provide atomistic insights into the interphase layer.Solid polymer electrolytes (SPEs) are promising electrolytes to be used with the Li metal electrode. In the second part of the thesis, MD simulations of poly(ethylene oxide) (PEO) doped with LiTFSI salt/Li metal interface demonstrate the impact of the surface on the structure and dynamics of the electrolyte. A new interfacial potential model for MD simulations is also developed for the interactions at the SPE/metal interface, which can better capture this chemical interplay. Moreover, the approach to improve the ionic conductivity of SPEs by adding side-chains to the backbone of polymers is scrutinized through MD simulations of the poly(trimethylene carbonate) (PTMC) system. While providing polymer flexibility, a hindering effects of the side-chains on Li+ ion diffusions through reduced coordination site connectivity is observed.In the final part, different polymer hosts interacting with Li metal are explored, and rapid decomposition of polycarbonates and polyester on the surface is seen. The complexes of these polymers with LiTFSI and LiFSI showed significant changes in the computed electrochemical stability window and salt degradations. Lastly, Li2O was obtained by DFT calculations as a thermodynamically stable layer on the surface of the Li metal oxidized by PEO.The modelling studies performed in this thesis highlight the applicability of these techniques in order to probe the SEI and electrolyte properties in LMBs at the atomistic level.
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| 2. |
- Edström, Kristina, Professor, 1958-
(författare)
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Battery 2030+ Roadmap
- 2020
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Climate change is the biggest challenge facing the world today. Europe is committed to achieving a climate-neutral society by 2050, as stated in the European Green Deal.1 The transition towards a climate-neutral Europe requires fundamental changes in the way we generate and use energy. If batteries can be made simultaneously more sustainable, safe, ultrahigh performing, and affordable, they will be true enablers, “accelerating the shift towards sustainable and smart mobility; supplying clean, affordable and secure energy; and mobilizing industry for a clean and circular economy” - all of which are important elements of the UN Sustainable Development Goals.In other words, batteries are a key technology for battling carbon dioxide emissions from the transport, power, and industry sectors. However, to reach our sustainability goals, batteries must exhibit ultra-high performance beyond their capabilities today. Ultra-high performance includes energy and power performance approaching theoretical limits, outstanding lifetime and reliability, and enhanced safety and environmental sustainability. Furthermore, to be commercially successful, these batteries must support scalability that enables cost-effective large-scale production.BATTERY 2030+, is the large-scale, long-term European research initiative with the vision of inventing the sustainable batteries of the future, to enable Europe to reach the goals envisaged in the European Green Deal. BATTERY 2030+ is at the heart of a green and connected society.BATTERY 2030+ will contribute to create a vibrant battery research and development (R&D) community in Europe, focusing on long-term research that will continuously feed new knowledge and technologies throughout the value chain, resulting in new products and innovations. In addition, the initiative will attract talent from across Europe and contribute to ensure access to competences needed for ongoing societal transformation.The BATTERY 2030+ aims are:• to invent ultra-high performance batteries that are safe, affordable, and sustainable, witha long lifetime.• to provide new tools and breakthrough technologies to the European battery industrythroughout the value chain.• to enable long-term European leadership in both existing markets (e.g., transport andstationary storage) and future emerging sectors (e.g., robotics, aerospace, medical devices, and Internet of things)With this roadmap, BATTERY 2030+ advocates research directions based on a chemistry-neutral approach that will allow Europe to reach or even surpass its ambitious battery performance targets set in the European Strategic Energy Technology Plan (SET-Plan)3 and foster innovation throughout the battery value chain.
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| 3. |
- Amici, Julia, et al.
(författare)
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A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030
- 2022
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Ingår i: Advanced Energy Materials. - : John Wiley & Sons. - 1614-6832 .- 1614-6840. ; 12:17
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Forskningsöversikt (refereegranskat)abstract
- This roadmap presents the transformational research ideas proposed by "BATTERY 2030+," the European large-scale research initiative for future battery chemistries. A "chemistry-neutral" roadmap to advance battery research, particularly at low technology readiness levels, is outlined, with a time horizon of more than ten years. The roadmap is centered around six themes: 1) accelerated materials discovery platform, 2) battery interface genome, with the integration of smart functionalities such as 3) sensing and 4) self-healing processes. Beyond chemistry related aspects also include crosscutting research regarding 5) manufacturability and 6) recyclability. This roadmap should be seen as an enabling complement to the global battery roadmaps which focus on expected ultrahigh battery performance, especially for the future of transport. Batteries are used in many applications and are considered to be one technology necessary to reach the climate goals. Currently the market is dominated by lithium-ion batteries, which perform well, but despite new generations coming in the near future, they will soon approach their performance limits. Without major breakthroughs, battery performance and production requirements will not be sufficient to enable the building of a climate-neutral society. Through this "chemistry neutral" approach a generic toolbox transforming the way batteries are developed, designed and manufactured, will be created.
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| 4. |
- Baur, Christian, et al.
(författare)
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Improved cycling stability in high-capacity Li-rich vanadium containing disordered rock salt oxyfluoride cathodes
- 2019
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry. - 2050-7488 .- 2050-7496. ; 7:37, s. 21244-21253
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Tidskriftsartikel (refereegranskat)abstract
- Lithium-rich transition metal disordered rock salt (DRS) oxyfluorides have the potential to lessen one large bottleneck for lithium ion batteries by improving the cathode capacity. However, irreversible reactions at the electrode/electrolyte interface have so far led to fast capacity fading during electrochemical cycling. Here, we report the synthesis of two new Li-rich transition metal oxyfluorides Li2V0.5Ti0.5O2F and Li2V0.5Fe0.5O2F using the mechanochemical ball milling procedure. Both materials show substantially improved cycling stability compared to Li2VO2F. Rietveld refinements of synchrotron X-ray diffraction patterns reveal the DRS structure of the materials. Based on density functional theory (DFT) calculations, we demonstrate that substitution of V3+ with Ti3+ and Fe3+ favors disordering of the mixed metastable DRS oxyfluoride phase. Hard X-ray photoelectron spectroscopy shows that the substitution stabilizes the active material electrode particle surface and increases the reversibility of the V3+/V5+ redox couple. This work presents a strategy for stabilization of the DRS structure leading to improved electrochemical cyclability of the materials.
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| 5. |
- Bhowmik, Arghya, et al.
(författare)
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Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries
- 2022
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Ingår i: Advanced Energy Materials. - : John Wiley & Sons. - 1614-6832 .- 1614-6840. ; 12:17
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Forskningsöversikt (refereegranskat)abstract
- BATTERY 2030+ targets the development of a chemistry neutral platform for accelerating the development of new sustainable high-performance batteries. Here, a description is given of how the AI-assisted toolkits and methodologies developed in BATTERY 2030+ can be transferred and applied to representative examples of future battery chemistries, materials, and concepts. This perspective highlights some of the main scientific and technological challenges facing emerging low-technology readiness level (TRL) battery chemistries and concepts, and specifically how the AI-assisted toolkit developed within BIG-MAP and other BATTERY 2030+ projects can be applied to resolve these. The methodological perspectives and challenges in areas like predictive long time- and length-scale simulations of multi-species systems, dynamic processes at battery interfaces, deep learned multi-scaling and explainable AI, as well as AI-assisted materials characterization, self-driving labs, closed-loop optimization, and AI for advanced sensing and self-healing are introduced. A description is given of tools and modules can be transferred to be applied to a select set of emerging low-TRL battery chemistries and concepts covering multivalent anodes, metal-sulfur/oxygen systems, non-crystalline, nano-structured and disordered systems, organic battery materials, and bulk vs. interface-limited batteries.
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| 6. |
- Castelli, Ivano E., et al.
(författare)
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Data Management Plans : the Importance of Data Management in the BIG-MAP Project
- 2021
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Ingår i: Batteries & Supercaps. - : John Wiley & Sons. - 2566-6223. ; 4:12, s. 1803-1812
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Tidskriftsartikel (refereegranskat)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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| 7. |
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| 8. |
- Fichtner, Maximilian, et al.
(författare)
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Rechargeable Batteries of the Future-The State of the Art from a BATTERY 2030+Perspective
- 2022
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Ingår i: Advanced Energy Materials. - : John Wiley & Sons. - 1614-6832 .- 1614-6840. ; 12:17
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Forskningsöversikt (refereegranskat)abstract
- The development of new batteries has historically been achieved through discovery and development cycles based on the intuition of the researcher, followed by experimental trial and error-often helped along by serendipitous breakthroughs. Meanwhile, it is evident that new strategies are needed to master the ever-growing complexity in the development of battery systems, and to fast-track the transfer of findings from the laboratory into commercially viable products. This review gives an overview over the future needs and the current state-of-the art of five research pillars of the European Large-Scale Research Initiative BATTERY 2030+, namely 1) Battery Interface Genome in combination with a Materials Acceleration Platform (BIG-MAP), progress toward the development of 2) self-healing battery materials, and methods for operando, 3) sensing to monitor battery health. These subjects are complemented by an overview over current and up-coming strategies to optimize 4) manufacturability of batteries and efforts toward development of a circular battery economy through implementation of 5) recyclability aspects in the design of the battery.
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| 9. |
- Vegge, Tejs, et al.
(författare)
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Toward Better and Smarter Batteries by Combining AI with Multisensory and Self-Healing Approaches
- 2021
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Ingår i: Advanced Energy Materials. - : John Wiley & Sons. - 1614-6832 .- 1614-6840. ; 11:23
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Tidskriftsartikel (refereegranskat)abstract
- With an exponentially growing demand for rechargeable batteries, the development of new ultra-performant, fully scalable, and sustainable battery technologies and materials must be accelerated. Creating a holistic, closed-loop infrastructure for materials discovery, manufacturing, and battery testing that utilizes a common data infrastructure and autonomous workflows to bridge big data from all domains of the battery value chain, can pave the way for a transformative reduction in the required time to discovery. By embedding multisensory and self-healing capabilities in future battery technologies and integrating these with AI and physics-aware machine learning models capable of predicting the spatio-temporal evolution of battery materials and interfaces, it will, in time, be possible to identify, predict and prevent potential degradation and failure modes. This will facilitate enhanced battery quality, reliability, and life, for example, by preemptively changing the battery charging conditions or releasing self-healing additives from the separator membrane, akin to preemptive medicine, and form the basis for inverse design of new battery materials, interfaces, and additives. The large-scale and long-term European research initiative BATTERY 2030+ seeks to make this longer-than ten-year vision a reality through the development of a versatile and chemistry neutral "Battery Interface Genome-Materials Acceleration Platform" infrastructure (BIG-MAP).
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