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

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

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

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

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

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

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

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