SALBAGE (2018 - 2020)

Project title:

Sulfur-Aluminium Battery with Advanced Polymeric gel Eletroclytes

Project description:

In SALBAGE Project, a new secondary Aluminium Sulfur Battery will be developed. The focus will be put in the synthesis of solid-like electrolytes based on polymerizable ionic liquids (IL) and Deep Eutectic Solvents (DES) in order to obtain polymer-gel electrolytes with an overall ionic conductivity in the range of 1-10 mS/cm at room temperature. At the same time, the aluminium negative electrode will be combined with a sulfur positive electrode including the unprecedented use of redox mediators, to facilitate sulfur reaction kinetics and boost performance.
The new battery is expected to have a high energy density (1000Wh/kg) and low price compared with the actual Li-ion technology (-60%). Moreover, we will take advantage of the special features of the resulting battery (flexibility, adaptability, shapeability) to design a new device with the focus put on strategic applications such as transport, aircraft industry or ITs, for which the SALBAGE battery will be specially designed and tested in relevant conditions. To achieve the objectives a strong consortium has been gathered, with reputed experts in all the relevant fields, such as development of ILs and DES (University of Leicester, and Scionix Ltd.), polymerization (ICTP- CSIC), synthesis and characterization of materials for aluminium anode (TU Graz) and sulfur-cathode (Univ. of Southampton) and computational modelling (DTU). This consortium is leaded by a European SME’s, Albufera Energy Storage, expert in the development and testing of batteries, with great interest in the future market exploitation.

Funded by: EU, Horizon2020, FET Open, Research and Innovation Framework Programme

Partners: University of Leicester, Scionix Ltd., University of Southhampton (UK), Albufera Energy Storage, ICTP-CSIC (Spain), Technical University of Graz (Austria)

PI (ASC): Associate Professor Juan Maria García Lastra 

ORBATS (2017 - 2020)


Project title:

Organic Redox Flow Battery Systems

Project description:

ORBATS will develop a new, safe, environmentally benign, and fully scalable aqueous redox flow battery technology relying on the use of tunable water-soluble organic molecules as the charge storage medium. We will establish a cost-competitive battery solution for energy storage on the critical time-scale of 1-12 hours, needed for demand shifting and stable day-to-day operation of micro-grids in residential applications and remote locations, with a cost tar-get of < $100/kWh, including materials, stack and balance-of-plant.

The project combines the know-how of leading academic groups in Denmark (DTU, AU) and the US (Harvard) in the area of flow batteries, membranes, synthetic chemistry, computational science and ad-vanced electrochemical characterization, with industrial partners with expertise in flow battery development (VisBlue), wind power (Vestas), and battery management systems (Lithium Balance) to move this promising technology to the prototype stage.

Partners: Aarhus University, Harvard University, VisBlue, Lithium Balance A/S, Vestas Wind Systems.

PI (ASC): Professor Tejs Vegge

Simba (2017 - 2020)

Project title:

Commercial Multi-Scale SIMulation tool for BAttery Research and Development

Project description:

The objective is to develop a new market leading multi-scale simulation tool for battery systems – the SimBa tool. Materials parameters will be obtained from first principles modelling of key parts of the battery. These parameters will be integrated into a continuum model of the entire battery cell for predicting the performance of the battery. The software will be delivered as a commercial tool for multi-scale simulation of batteries including detailed manuals and a graphical user interface.

Funded by: EU, EurostarsPartners: Quantum Wise A/S - project leader, Helmholtz Institute Ulm (Germany), Envites (Germany), AQComputare (Germany)

PI (ASC): Associate Professor Juan Maria Garcia Lastra

LiRichFCC (2016-2019)

Project title:

A new class of powerful materials for electrochemical energy storage: Lithium-rich oxyfluorides with cubic dense Packing

Project description:

The LiRichFCC project will explore an entirely new class of materials for electrochemical energy storage termed “Li-rich FCC”, which contains a very high concentration of lithium in a cubic dense packed structure (FCC). The process by which energy can be stored in these materials constitutes a paradigm change in the design of battery materials and involves unexpected and surprisingly effective and powerful mechanisms: Instead of storing lithium ions by intercalation into a stable host material, lithium ions are populating and vacating lattice sites of the material itself.

Funded by: EU, Horizon2020, FET Open, Excellent Science

Partners: Karlsruhe Institute of Technology (KIT)/Helmholtz Institute Ulm (HIU) - project leader; CEA Tours and Grenoble, Kemijski Ljubljana; University of Uppsala

PI (ASC): Professor Tejs Vegge

Otto Mønsted Visting Professorships (2017-2018)

Project title:

Visiting Professorship for Prof. Hannes Jónsson, University of Iceland

Project description:

The goal of the Otto Mønsted Foundation Visiting Professorship is to establish a close collaboration between two internationally prominent groups in the field of computational design and characterization of next-generation materials for energy storage and conversion. The visit will be structured around two main components: (i) the optimization and use of self-interaction corrected density functional theory (DFT) methods for describing localized electronic defect states in energy materials, and (ii) the extension and application of the QM/MM (quantum mechanical/molecular mechanics) method for simulating reactions at electrochemical interfaces with a combination of density functional theory for part of the system and a semi-empirical polarizable interaction potential model for the other part of the simulated system

Funded by: The Otto Mønsted Foundation

PI (ASC): Professor Tejs Vegge

V-Sustain (2016-2024)

Project title:

The VILLUM Center for the Science of Sustainable Fuels and Chemicals

Project description:

The present proposal seeks to provide important parts of the scientific basis for energy and chemical transformation technology allowing solar and wind energy to be used to synthesize fuels and base chemicals for industrial production. By enabling the utilization of sustainable energy, our proposed project will facilitate the phasing out of fossil fuels, protecting the environment on Earth, its biodiversity and climate. We are focusing on six research projects that, if successful, all have the potential to make a significant difference to our future. All projects are dealing with the fundamental science of catalyzing processes such that solar energy can be converted into and stored as chemicals. The six projects are: 1) Efficient electrolysis for water splitting into hydrogen; 2) Fuel cell processes for hydrogen utilization; 3) Direct harvesting of sunlight for hydrogen production; 4) Thermally driven processes for CO2 reduction to fuels and chemical building blocks; 5) Electrochemical COreduction to fuels and base chemicals; and 6) Electrochemical N2 reduction to ammonia.

Funded by: Villum Fonden

Partners: Stanford University (SUNCAT Center for Interface Science and Catalysis), University of Copenhagen, University of Southern Denmark

PI (ASC): Professor Tejs Vegge

CompOx (2016-2018)

Project title:

Computational design of novel low-cost catalysts for the oxygen reduction and hydrogen oxidation reaction

Project description:

Use density functional theory and density functional tight binding to study the oxygen reduction reaction and hydrogen oxidation reaction on doped carbon and boron nitride catalysts. Develop models to improve the activity of these reactions.

 

Funded by: H.C. Ørsted Postdoc Programme co-funded by Marie Curie Actions (Co-Fund)

PI: Dr. Qingming Deng

NonPrecious (2015-2018)

Project title:

Initiative Towards Non-Precious Metal Polymer Fuel Cells

Project description:

The proton exchange membrane fuel cell (PEMFC) is expected to play an important role in future energy systems by enabling a more flexible and efficient interaction with renewable energy sources. The state-of-the-art catalyst for the commercialized technology is based on precious metals like platinum, which due to the high cost and scarcity must be replaced for larger scale applications. Development of cost-effective non-precious metal catalysts (NPMC) is the foremost subject of the field. The proposed project is devoted to addressing both fundamental material issues and technological development of the subject. The project will start with synthesis, characterization and modeling of novel NPMCc for both cathode and anode. Industrial efforts will be made to fabricate and optimize electrodes and membrane-electrode assemblies (MEAs) for high- and low-temperature operation. The final objective is to demonstrate the feasibility of a completely platinum-free PEMFC technology. Significant efforts will be made in dissemination and training through PhD studies. The joining endeavors from academic and industrial groups plus supplement of highly complementary international partners ensure the success of the research. The project is envisioned to promote the large scale commercialization of PEMFC technologies to the benefit of the Danish and international society.

Funded by: Innovation Fund Denmark

Partners: University of Copenhagen, Danish Power Systems, IRD Fuel Cell, Institute National de Recherche Scientifique, Sun Yatsen Univeristy (SYU).

PI (ASC): Professor Tejs Vegge

Modeling Electro-Catalytic Water-Solid Interfaces (2016-2018)

Project title:

Modeling Electro-Catalytic Water-Solid Interfaces

Project description:

In this project, we will study water-solid interfaces with special focus on electro-chemical reduction of O2 at water-Pt interfaces and electro-chemical reduction of CO2 at water-Cu interfaces. This will be done by computational modeling at the atomic level.

Funded by: Villum Fonden (Postdoc Program)

PI: Dr. Henrik Høgh Kristoffersen

INKA (2016-2019)

Project title:

Inks for large-scale processing of polymer solar cells

Project description:

Polymer solar cells (PSC) is a cheap alternative to the traditional Si-based solar cells since they can be produced in large scale by roll-to-roll coating and printing procedures. However, there is a crucial bottleneck for the PSCs to become a strong player on then marked, i.e. the highly limited access to robust, cost effective inks for the processing of the active layer in the PSC, and the necessary printing unit and drying system to match it. These significant points form the core of the INKA project.

Researchers from Technical University of Denmark and Aalborg University will together with the two companies, GM and infinityPV, within the next four years focus their efforts on inks and machinery and the interaction between the two in order to produce PSC efficiently in large scale.

 

Funded by: Innovation Fund Denmark Partners: Aalborg University, GM and infinityPV 

PI (ASC): Associate Professor Juan Maria García Lastra

 

ZAS! (2015-2018)

Project title:

Zinc Air Secondary Innovative nanotech based batteries for effici­ent energy storage

Project description:

The overall objective of ZAS is to enable the use of distributed and intermittent renewable energy sources by further developing this type of battery technology. The new battery is expected to have an energy density higher than 250 Wh/kg and 300 Wh/L, and reversibility of more than 1000 cycles at 80 % DOD, good safety performance and a cost lower than 300 €/kWh. Through close interaction between computer simulations and experimental testing, ZAS will select and develop nanostructured electrode and electrolyte materials used in an innovative cell design. Modelling materials, structures, and dynamics on different length scales will contribute to a rational cell. After generation of the materials and validation of our full cell model, we will predict cell performance for a variety of cell designs and operating conditions, providing data into the technology validation by simulating different scenarios including hybrid systems in which zinc-air batteries are used as storage devices. The synergy with other technologies will be obtained through the strong experience the members of the consortium possess towards other types of metal-air batteries and in related technologies e.g. hydrogen fuel cells and water electrolyzers. The involvement of an end user in the consortium will ensure that the developed technology meets the requirements for hybrid constellations of energy storage. The exploitation and business plan developed in ZAS will be based explicitly on energy system simulation and validation of the feasibility of using zinc-air batteries for energy storage by performing life cycle assessment (LCA). Material selection, up-scalability, and innovative design will be crucial for identifying how any follow-up should be organized and financed 

Funded by: EU, Horizon2020, NMP 13, Industrial Leadership

Partners: SINTEF - Project leader, CIDETEC, Deutsches Zentrum für Luft- und Raumfahrt (DLR), Institute of Electrochemistry and Energy Systems (IEES), Ceramic Powder Technology (CERPOTECH), VARTA Microbattery, INABENSA, Reactive Metal Particles (RMP)

PI (ASC): Professor Tejs Vegge

 

Mat4Bat (2015-2021)

Project title:

In silico design of efficient materials for next generation batteries

Project description:

An ideal material for a battery electrode should exhibit high energy density, long-term stability and high electrical conductivity. In order to design materials with such properties efficiently, traditional trial-and-error experimental strategies are too slow and expensive. It is therefore necessary to gain a better comprehension of the basic processes taking place in the battery electrodes. Once the fundamental processes are understood, it is possible to search for the best materials candidates. An efficient way to do this is through computational screening of materials and dopants, an approach that has been shown to be very successful in other research areas such as heterogeneous catalysis and drug discovery.  This is exactly what we propose to do in this project: To develop new theoretical tools for elucidating the intimate nature of the electronic conduction in alkaline metal battery electrodes and to find the optimal materials for achieving next generation, high capacity batteries. This approach provides an inexpensive and fast way to improve lithium-ion battery performance, and more importantly, to transform alkaline metal-air (and alkaline-earth metal-air) batteries from a promising technology to a reality. The latter will give electric vehicles the opportunity to compete on equal ground with fossil fuel based cars.

Funded by: Villum Foundation – Young Investigator Programme

Partners: MIT, Binghamton University, Max Planck Institute for the Structure and Dynamics of Matter

PI: Associate Professor Juan Maria García Lastra

Hi-C (2013-2017)

Project title:

Novel in situ and in operando techniques for characterization of interfaces in electrochemical storage systems

Project description:

The objective of the project is to develop methodologies for determining in detail the role of interface boundaries and interface layers on transport properties and reactivity in lithium batteries, and to use the knowledge gained to improve performance. The methods used will be advanced multi-technique in situ characterization combined with computational methods. The findings will be used e.g. in design of artificial SEI layers, in optimization of morphology and particle-coating in cathode materials and in improving intra particle ionic mobility across buried interfaces. In the project the primary goals are to:

1) Understand the important interfaces in an operating battery on an atomic and molecular scale

2) Characterize the formation and nature of interfaces in situ

3) Devise methods to control and design interface formation, stability and properties

4) Prepare ion-conducting membranes, mimetic of the polymeric part of the SEI, in order to study their mechanical and electrochemical properties

Funded by: EU, FP7 - Cooperation

Partners: University of Tours, Commissariat à l’Energie Atomique et aux Energies Alternatives (CEA), Karlsruhe Institute of Technology (KIT), Uppsala University, Haldor Topsøe A/S, Uniscan, Varta Microbattery

PI (ASC): Professor Tejs Vegge

SMARTCat (2013-2017)

Project title:
Systematic, Material-oriented Approach using Rational design to develop break-Through Catalysts for automotive PEMFC

Project description:

The consortium will build a new concept of electrodes based on new catalyst design (ternary alloyed/core shell clusters) deposited on a new high temperature operation efficient support. In order to enhance the fundamental understanding and determine the optimal composition and geometry of the clusters, advanced computational techniques will be used in direct combination with electrochemical analysis of the prepared catalysts. The use of deposition by plasma sputtering on alternative non-carbon support materials will ensure the reproducible properties of the catalytic layers. Plasma technology is now a well-established, robust, clean, and economical process for thin film technologies. Well-defined chemical synthesis methods will also be used prior for quickly defining the best catalysts. MEA preparation and testing, MEA automated fabrication in view of automotive operation will complete the new concepts of catalysts with a considerably lowered Pt content (below 0.01 mgcm-2 and less up to 0.001 mgcm-2) and supports for delivering a competitive and industrially scalable new design of PEMFC suitable for automotive applications.

Funded by: EU, Fuel Cells and Hydrogen Joint Undertaking (FCH-JU)

Partners: Centre National de la Recherche Scientifique (CNRS) – Project leader, SINTEF, Commissariat à l’Energie Atomique et aux Energies Alternatives (CEA), Basic Membranes

PI (ASC): Professor Tejs Vegge

Electrochemical Reduction of CO2 to Sustainable Synthetic Fuels (2014-2017)

Project title:

Electrochemical Reduction of CO2 to Sustainable Synthetic Fuels

Project description:

In this project, we will develop models for the reduction of CO2 to fuels at elevated temperature and pressure. Our work will employ computational methods based on density functional theory and focus on metal alloys and oxides as promising catalyst materials, as both classes of materials have catalysts, which are known to produce hydrocarbons, although inefficiently. We will first work towards understanding trends in activity and selectivity for hydrocarbon formation on these catalysts at elevated temperature and pressure using thermodynamic and kinetic models. Then, we will use our models in a computational search for novel catalysts with improved activity and selectivity for CO2 reduction as well as good stability under operating conditions. The catalysts we identify from our approach will subsequently be synthesized and characterized under operating conditions within the Department, to test the validity of our predictions.

Funded by: The Lundbeck Foundation

Partners: Stanford University (SUNCAT Center for Interface Science and Catalysis)

PI: Researcher Heine A. Hansen