| 1. |
- 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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| 2. |
- Agosta, Lorenzo, et al.
(författare)
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Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
- 2023
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Ingår i: Angewandte Chemie International Edition. - : Wiley-VCH Verlagsgesellschaft. - 1433-7851 .- 1521-3773. ; 62:35
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Tidskriftsartikel (refereegranskat)abstract
- The nature of the hydrophobicity found in rare-earth oxides is intriguing. The CeO2 (100) surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when immersed in water. In order to understand this puzzling and counter-intuitive effect we performed a detailed analysis of the water structure and dynamics. We report here an ab-initio molecular dynamics simulation (AIMD) study which demonstrates that the first water layer, in immediate contact with the hydroxylated CeO2 surface, is responsible for the effect behaving as a hydrophobic interface with respect to the rest of the liquid water. The hydrophobicity is manifested in several ways: a considerable diffusion enhancement of the confined liquid water as compared with bulk water at the same thermodynamic condition, a weak adhesion energy and few H-bonds above the hydrophobic water layer, which may also sustain a water droplet. These findings introduce a new concept in water/rare-earth oxide interfaces: hydrophobicity mediated by specific water patterns on a hydrophilic surface.
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| 3. |
- Agosta, Lorenzo, et al.
(författare)
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Supercooled liquid-like dynamics in water near a fully hydrated titania surface : Decoupling of rotational and translational diffusion
- 2021
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 154:9
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Tidskriftsartikel (refereegranskat)abstract
- We report an ab initio molecular dynamics (MD) simulation investigating the effect of a fully hydrated surface of TiO2 on the water dynamics. It is found that the universal relation between the rotational and translational diffusion characteristics of bulk water is broken in the water layers near the surface with the rotational diffusion demonstrating progressive retardation relative to the translational diffusion when approaching the surface. This kind of rotation-translation decoupling has so far only been observed in the supercooled liquids approaching glass transition, and its observation in water at a normal liquid temperature is of conceptual interest. This finding is also of interest for the application-significant studies of the water interaction with fully hydrated nanoparticles. We note that this is the first observation of rotation-translation decoupling in an ab initio MD simulation of water.
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| 4. |
- 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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| 5. |
- Arismendi Arrieta, Daniel Jose, et al.
(författare)
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H2O2(s) and H2O22H2O(s) crystals compared with ices : DFT functional assessment and D3 analysis
- 2023
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 159:19
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Tidskriftsartikel (refereegranskat)abstract
- The H2O and H2O2 molecules resemble each other in a multitude of ways as has been noted in the literature. Here, we present density functional theory (DFT) calculations for the H2O2(s) and H2O2·2H2O(s) crystals and make selected comparisons with ice polymorphs. The performance of a number of dispersion-corrected density functionals—both self-consistent and a posteriori ones—are assessed, and we give special attention to the D3 correction and its effects. The D3 correction to the lattice energies is large: for H2O2(s) the D3 correction constitutes about 25% of the lattice energy using PBE, much more for RPBE, much less for SCAN, and it primarily arises from non-H-bonded interactions out to about 5 Å.The large D3 corrections to the lattice energies are likely a consequence of several effects: correction for missing dispersion interaction, the ability of D3 to capture and correct various other kinds of limitations built into the underlying DFT functionals, and finally some degree of cell-contraction-induced polarization enhancement. We find that the overall best-performing functionals of the twelve examined are optPBEvdW and RPBE-D3. Comparisons with DFT assessments for ices in the literature show that where the same methods have been used, the assessments largely agree.
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| 6. |
- 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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| 7. |
- 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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| 8. |
- Colozza, Noemi, et al.
(författare)
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A Paper-Based Potentiometric Sensor for Solid Samples : Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study
- 2020
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Ingår i: ChemElectroChem. - : Wiley. - 2196-0216. ; 7:10, s. 2274-2282
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Tidskriftsartikel (refereegranskat)abstract
- Herein, we present the first paper-based device for facing one of the worldwide concerns of the Modern age: the corrosion-induced deterioration of reinforced concrete. Indeed, the monitoring of corrosion extent in reinforced concrete constructions has been acknowledged as a priority for public safety. In this work, the porosity properties of a paper-based screen-printed Ag/AgCl electrode were exploited for realising a smart analytical tool to be directly applied on the solid surface of concrete for the evaluation of corrosion. The analysis was carried out by measuring the electrochemical potential between the metallic reinforcement and the sensor, needing only 70 mu L of electrolyte solution. The sensor was firstly tested in the laboratory using reinforced concrete samples and then applied on the real outdoor artwork Music Collection Session by Arman (Milan, Italy). A summary of the main available non-destructive techniques for corrosion monitoring is reported to provide a critic overview.
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| 9. |
- Colozza, Noemi, et al.
(författare)
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Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures
- 2021
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Ingår i: Sensors and actuators. B, Chemical. - : Elsevier. - 0925-4005 .- 1873-3077. ; 345
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Tidskriftsartikel (refereegranskat)abstract
- Reinforced concrete has been employed worldwide as a leading building material for public and private structures as well as in modern sculptural art. Although the unrivalled mechanical strength and modelling versatility of this material, several interrelated processes are responsible for its progressive degradation (e.g., carbonation, penetration of aging-promoting agents), decreasing its long-last durability and representing a risk for the public security or the cultural heritage. With the aim to tackle this issue, the present work reports a novel configuration of a screen-printed sensor, obtained by the combination of flexible and robust polyester support and wax-printed filter paper device for the direct application on the concrete surface. Our sensor consists of a polyester-printed three-electrochemical cell that allows dual measurements on reinforced concrete, namely (i) the evaluation of corrosion probability of the metallic reinforcements (which outperforms the half-cell potential standard method) and (ii) the employment of a pH-sensitive iridium oxide film for the measurement of the pH of concrete. The paper was used as a porous material capable of ensuring the electrochemical connection between the Ag/AgCl printed electrode and the concrete solid matrix, acting also as a protective envelope for the electrode. After the laboratory tests, which revealed the noteworthy performances of the sensors in distinguishing among different levels of corrosion as well as measuring the pH of concrete, the developed sensor was applied for on-site measurement at the Giacomo Manzu Museum (Ardea, Italy), demonstrating its suitability for the real application to cultural heritage conservation. Overall, this easy-to-handle and non-invasive diagnostic device provides an innovative analytical approach for the on-site and prompt multiparametric monitoring of the physico-chemical phenomena that endanger the long-lasting preservation of reinforced concrete structures.
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| 10. |
- Colozza, Noemi, et al.
(författare)
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Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures
- 2021
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Ingår i: Analytical Chemistry. - : American Chemical Society (ACS). - 0003-2700 .- 1520-6882. ; 93:43, s. 14369-14374
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Tidskriftsartikel (refereegranskat)abstract
- Corrosion occurring in reinforced concrete has turned into a primary concern of the current century, concrete being the most ubiquitous and predominant material used in the construction industry. Among the many interrelated processes that trigger corrosion of metallic reinforcements, the penetration of chloride ions into the concrete matrix is the most insidious threat. Herein, we developed the first electrochemical device entirely made of paper that allows for the direct, prompt, and noninvasive evaluation of free chloride ion contamination in concrete-based constructions. Our device is based on a three-layer wax-modified filter paper, consisting of two Ag/AgCl screen-printed electrodes that are interfaced by a junction pad in a sandwich-like configuration. Filter paper allows for generating a vertical-flow potentiometric device capable of measuring the electrochemical potential between two solutions containing different concentrations of chloride ions, which are separately drop-cast on the top and bottom layers. After demonstrating the analytical performance of the device, the same principle was applied to the evaluation of the chloride contents in different concrete samples, exploiting paper as a suitable interfacing material for potentiometric measurements on the cement solid surface. Laboratory-prepared concrete samples with known chloride contents were first assessed, and then, the paper-based vertical-flow device was applied to real concrete structures at the Giacomo Manzu Museum (Ardea, Italy) for the evaluation of chloride contamination caused by the proximity to the seaside. The capability of our device to provide timely warning of the risk conditions of concrete-based artifacts was demonstrated.
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