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Materials for Energy Conversion and Storage

Materials for Energy Conversion and Storage

Günther Rupprechter (ORCID: 0000-0002-8040-1677)
  • Grant DOI 10.55776/COE5
  • Funding program Clusters of Excellence
  • Status ongoing
  • Start October 1, 2023
  • End September 30, 2028
  • Funding amount € 20,606,870
  • Project website

Disciplines

Chemistry (50%); Nanotechnology (25%); Physics, Astronomy (25%)

Keywords

    Energy Conversion, Energy Storage, Surfaces, Interfaces, Electrocatalysis, Photocatalysis

Abstract

The continued combustion of fossil fuels to satisfy a growing energy demand have led the world to the brink of a climate crisis. We can no longer transfer carbon from the lithosphere into the atmosphere to obtain our energy, chemicals, materials, and fuels. Instead, we must re-cycle elements already present in the atmosphere or biosphere to produce recyclable carriers for renewable energy. Closing the associated water and carbon dioxide cycles will be crucial for this challenge, as this holds the key to store sustainable energy in synthetic chemicals (=fuels). Our vision is to create a leading Energy Materials Research Centre enabling the understanding and design of efficient energy conversion, paving the way towards a fossil fuel-free society. Abundant molecules such as water and carbon dioxide are the ideal feedstock for the chemical storage of energy created from renewable sources. Two potential routes are splitting water into oxygen and hydrogen, and converting carbon dioxide into higher-value products: commodity chemicals (formic acid, formaldehyde, methanol, methane as substitute natural gas), and fuels (longer-chain alkanes, olefines). The most-promising conversion processes are electrocatalysis (using electricity) and photocatalysis (using sunlight), but they suffer from low efficiencies and the need for precious metal catalysts. We need to replace rare with abundant elements or discover alternative, inexpensive catalysts with high activity, selectivity, and stability. To achieve these goals, we need to understand the fundamental processes, mechanisms, and material properties of photo- and electrocatalysts at the most basic, the atomic scale. We also need to establish how the surfaces/interfaces function on a molecular level over a wide parameter range, particularly under the working conditions of the catalysts. A long-term secondary goal of MECS will be to transfer the fundamental understanding and design of advanced energy materials to applications via interactions with industry and relevant stakeholders. The multi-faceted nature of the problem calls for a interdisciplinary approach exploiting synergies and cross- fertilization. This COE brings together our country`s best minds and provides them with the means to cooperate and create a sustainable network that promises scientific breakthroughs and attracts future talent. The team includes experts in physics, chemistry, surface and material science, and leaders in computational modeling. Promoting young scientists, the COE includes a structured doctorate program for PhDs and special training for postdocs and early career researchers. Interactions with stakeholders will be intertwined with scientific and technical studies. The Board of Directors includes Ulrike Diebold (TU Wien), Stefan Freunberger (IST Austria), Leticia Gonzlez (Universität Wien), Julia Kunze-Liebhäuser (Universität Innsbruck), and Günther Rupprechter (TU Wien; Director of Research).

Consortium
  • Günther Rupprechter, Technische Universität Wien
    Director of Research (01.10.2023 -)
  • Ulrike Diebold, Technische Universität Wien
    Board of Directors (01.10.2023 -)
  • Leticia Gonzalez, Universität Wien
    Board of Directors (01.10.2023 -)
  • Stefan Freunberger, Institute of Science and Technology Austria - ISTA
    Board of Directors (01.10.2023 -)
  • Julia Kunze-Liebhäuser, Universität Innsbruck
    Board of Directors (01.10.2023 -)
Key Researchers
  • Bingqing Cheng, Institute of Science and Technology Austria - ISTA (31.3.2023 -)
  • Alexander Opitz, Technische Universität Wien (31.3.2023 -)
  • Alexey Cherevan, Technische Universität Wien (31.3.2023 -)
  • Dominik Eder, Technische Universität Wien (31.3.2023 -)
  • Florian Libisch, Technische Universität Wien (31.3.2023 -)
  • Gareth Parkinson, Technische Universität Wien (31.3.2023 -)
  • Georg Kent Hellerup Madsen, Technische Universität Wien (31.3.2023 -)
  • Jürgen Fleig, Technische Universität Wien (31.3.2023 -)
  • Katharina Schröder, Technische Universität Wien (31.3.2023 -)
  • Markus Valtiner, Technische Universität Wien (31.3.2023 -)
  • Davide Bonifazi, Universität Wien (31.3.2023 -)
  • Georg Kresse, Universität Wien (31.3.2023 -)
  • Jani Kotakoski, Universität Wien (31.3.2023 -)
Associated Researchers
  • Christoph Rameshan, Montanuniversität Leoben (3.7.2024 -)
Research institution(s)
  • Universität Innsbruck - 4%
  • Technische Universität Wien - 72%
  • Universität Wien - 16%
  • Institute of Science and Technology Austria - ISTA - 8%
International project participants
  • Jan Rossmeisl, University of Copenhagen - Denmark
  • Andreas Stierle, Deutsches Elektronensynchrotron - Germany
  • Martin Bram, Forschungszentrum Jülich - Germany
  • Norbert H. Menzler, Forschungszentrum Jülich - Germany
  • Karsten Reuter, Fritz-Haber-Institut d. Max-Planck-Gesellschaft Berlin - Germany
  • Aliaksandr Bandarenka, Technische Universität München - Germany
  • Nicola Armaroli, ISOF - Italy
  • Luca Gregoratti, Elettra-Sincrotrone Trieste - Italy
  • Livia B. Pártay, University of Warwick

Research Output

  • 309 Citations
  • 86 Publications
  • 2 Scientific Awards
Publications
  • 2024
    Title Strain fingerprinting of exciton valley character in 2D semiconductors
    DOI 10.1038/s41467-024-51195-y
    Type Journal Article
    Author Kumar A
    Journal Nature Communications
    Pages 7546
    Link Publication
  • 2024
    Title Spatially Resolved Uncertainties for Machine Learning Potentials
    DOI 10.1021/acs.jcim.4c00904
    Type Journal Article
    Author Heid E
    Journal Journal of Chemical Information and Modeling
    Pages 6377-6387
    Link Publication
  • 2024
    Title Engineering Materials for Catalysis
    DOI 10.3390/catal14050293
    Type Journal Article
    Author Pintar A
    Journal Catalysts
    Pages 293
    Link Publication
  • 2024
    Title Spatially resolved uncertainties for machine learning potentials
    DOI 10.26434/chemrxiv-2024-k27ps
    Type Preprint
    Author Heid E
    Link Publication
  • 2024
    Title Allantoin-modified Cu@NiCo-MOF nanocubes as an effective catalyst for propargylamine synthesis
    DOI 10.1016/j.matlet.2024.137015
    Type Journal Article
    Author Pan Y
    Journal Materials Letters
    Pages 137015
  • 2024
    Title Bulk-independent surface oxide composition controls the electrochemical performance of high-entropy alloys
    DOI 10.1039/d4ta03619k
    Type Journal Article
    Author Kogler M
    Journal Journal of Materials Chemistry A
    Pages 22565-22575
    Link Publication
  • 2024
    Title Spatially resolved uncertainties for machine learning potentials
    DOI 10.26434/chemrxiv-2024-k27ps-v2
    Type Preprint
    Author Heid E
    Link Publication
  • 2024
    Title Oxygen Vacancies and Ti3+ In-Gap Defects Dictate Photocatalytic H2 Generation in BaTiO3
    DOI 10.1021/acsaem.4c02142
    Type Journal Article
    Author Chandrappa S
    Journal ACS Applied Energy Materials
    Pages 11076-11085
  • 2024
    Title Highly Active W2C-Based Composites for the HER in Alkaline Solution: the Role of Surface Oxide Species.
    DOI 10.1021/acsami.4c01612
    Type Journal Article
    Author Díaz-Coello S
    Journal ACS applied materials & interfaces
    Pages 21877-21884
  • 2024
    Title A Design Concept Towards Water-Stable Cu-Based MOFs for Efficient Nitrate Adsorption
    DOI 10.26434/chemrxiv-2024-z9pvs
    Type Preprint
    Author Naghdi S
    Link Publication
  • 2024
    Title Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation
    DOI 10.26434/chemrxiv-2024-q61wb
    Type Preprint
    Author Genest A
  • 2024
    Title Individual Marcus-type kinetics controls singlet and triplet oxygen evolution from superoxide
    DOI 10.26434/chemrxiv-2024-3vrzz
    Type Preprint
    Author Mondal S
    Link Publication
  • 2024
    Title Enhanced photochemical effects of plasmonic cluster catalysts through aggregated nanostructures
    DOI 10.1039/d4gc00560k
    Type Journal Article
    Author Hu X
    Journal Green Chemistry
    Pages 6994-7001
  • 2024
    Title MOCHAs: An Emerging Class of Materials for Photocatalytic H2 Production
    DOI 10.1002/smll.202400348
    Type Journal Article
    Author Myakala S
    Journal Small
    Link Publication
  • 2024
    Title The Relevance of the Interfacial Water Reactivity for Electrochemical CO Reduction on Copper Single Crystals
    DOI 10.1021/acscatal.3c02700
    Type Journal Article
    Author Winkler D
    Journal ACS Catalysis
    Pages 1098-1106
    Link Publication
  • 2024
    Title A thiomolybdate cluster for visible-light-driven hydrogen evolution: comparison of homogeneous and heterogeneous approaches
    DOI 10.1039/d3se01658g
    Type Journal Article
    Author Batool S
    Journal Sustainable Energy & Fuels
    Pages 1225-1235
    Link Publication
  • 2025
    Title Engineering of HO-Zn-N2 Active Sites in Zeolitic Imidazolate Frameworks for Enhanced (Photo)Electrocatalytic Hydrogen Evolution
    DOI 10.1002/anie.202419913
    Type Journal Article
    Author Huang Z
    Journal Angewandte Chemie International Edition
    Link Publication
  • 2025
    Title Online Coupling High-Temperature Electrolysis with Carbonylation Reactions: A Powerful Method for Continuous Carbon Dioxide Utilization
    DOI 10.1002/ange.202420578
    Type Journal Article
    Author Stagel K
    Journal Angewandte Chemie
    Link Publication
  • 2025
    Title Space Charges at SrTiO3|Mixed Ionic and Electronic Conducting Oxide Heterojunctions and Their Relation to Defect Chemistry
    DOI 10.1021/acsami.4c21843
    Type Journal Article
    Author Steinbach C
    Journal ACS Applied Materials & Interfaces
    Pages 17543-17557
    Link Publication
  • 2025
    Title Basal-Plane Pores Activate Monolayer MoS2 for the Hydrogen Evolution Reaction
    DOI 10.1021/acscatal.4c07970
    Type Journal Article
    Author Fruehwald H
    Journal ACS Catalysis
    Pages 3768-3776
  • 2025
    Title Surface Chemistry of WC Powder Electrocatalysts Probed In Situ with NAP-XPS
    DOI 10.1002/ange.202500965
    Type Journal Article
    Author Griesser C
    Journal Angewandte Chemie
    Link Publication
  • 2024
    Title Rationalizing the “Anomalous” Electrochemical Stark Shift of CO at Pt(111) Through Vibrational Spectroscopy and Density-Functional Theory Calculations
    DOI 10.26434/chemrxiv-2024-kpfsl
    Type Preprint
    Author Diesen E
    Link Publication
  • 2024
    Title Defect-Rich CuZn Nanoparticles for Model Catalysis Produced by Femtosecond Laser Ablation
    DOI 10.1021/acsami.4c07766
    Type Journal Article
    Author Lasemi N
    Journal ACS Applied Materials & Interfaces
    Pages 38163-38176
    Link Publication
  • 2024
    Title Harnessing a Ti-based MOF for selective adsorption and visible-light-driven water remediation
    DOI 10.1039/d4ta01967a
    Type Journal Article
    Author Myakala S
    Journal Journal of Materials Chemistry A
    Pages 19924-19934
    Link Publication
  • 2024
    Title Automated image acquisition and analysis of graphene and hexagonal boron nitride from pristine to highly defective and amorphous structures
    DOI 10.1038/s41598-024-77740-9
    Type Journal Article
    Author Propst D
    Journal Scientific Reports
    Pages 26939
    Link Publication
  • 2024
    Title Single atoms and metal nanoclusters anchored to graphene vacancies
    DOI 10.1016/j.micron.2024.103667
    Type Journal Article
    Author Trentino A
    Journal Micron
    Pages 103667
    Link Publication
  • 2024
    Title Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation
    DOI 10.1016/j.surfrep.2024.100645
    Type Journal Article
    Author Li X
    Journal Surface Science Reports
    Pages 100645
    Link Publication
  • 2024
    Title Bimetallic CuPd nanoparticles supported on ZnO or graphene for CO 2 and CO conversion to methane and methanol
    DOI 10.1039/d4su00339j
    Type Journal Article
    Author Maqbool Q
    Journal RSC Sustainability
    Pages 3276-3288
    Link Publication
  • 2024
    Title Ligand engineering enhances (photo) electrocatalytic activity and stability of zeolitic imidazolate frameworks via in-situ surface reconstruction
    DOI 10.1038/s41467-024-53385-0
    Type Journal Article
    Author Huang Z
    Journal Nature Communications
    Pages 9393
    Link Publication
  • 2024
    Title How reduction temperature influences the structure of perovskite-oxide catalysts during the dry reforming of methane
    DOI 10.1039/d4su00483c
    Type Journal Article
    Author Schrenk F
    Journal RSC Sustainability
    Pages 3334-3344
    Link Publication
  • 2024
    Title Dissociation Energies via Embedding Techniques
    DOI 10.1021/acs.jpca.4c02851
    Type Journal Article
    Author Feyersinger F
    Journal The Journal of Physical Chemistry A
    Pages 9275-9286
    Link Publication
  • 2024
    Title Role of Interfacial Hydrogen in Ethylene Hydrogenation on Graphite-Supported Ag, Au, and Cu Catalysts
    DOI 10.1021/acscatal.4c05246
    Type Journal Article
    Author Wicht T
    Journal ACS Catalysis
    Pages 16905-16919
    Link Publication
  • 2025
    Title A machine learning approach to predict tight-binding parameters for point defects via the projected density of states
    DOI 10.1038/s41524-025-01634-1
    Type Journal Article
    Author Fried H
    Journal npj Computational Materials
    Pages 176
    Link Publication
  • 2025
    Title Two-Dimensional One-Atom-Thick Gold Grown on Defect-Engineered Graphene
    DOI 10.1021/acsnano.5c01538
    Type Journal Article
    Author Joudi W
    Journal ACS Nano
    Pages 22032-22043
    Link Publication
  • 2025
    Title Quantifying protons in triple conducting perovskite-type oxides via laser-induced breakdown spectroscopy – A comparative validation approach
    DOI 10.1016/j.ssi.2025.117033
    Type Journal Article
    Author Maurer M
    Journal Solid State Ionics
    Pages 117033
    Link Publication
  • 2025
    Title Femtosecond Laser Generation of LaCoO3 Perovskite Nanocatalysts for Preferential CO Oxidation
    DOI 10.1021/acsanm.5c03993
    Type Journal Article
    Author Lasemi N
    Journal ACS Applied Nano Materials
    Pages 21948-21963
    Link Publication
  • 2025
    Title Multi-technique characterization of rhodium gem-dicarbonyls on TiO 2 (110)
    DOI 10.1039/d5sc04889c
    Type Journal Article
    Author Eder M
    Journal Chemical Science
    Pages 22481-22489
    Link Publication
  • 2025
    Title Neue Materialien für Energieumwandlung und -speicherung: Aktuelle Forschung am Lehrstuhl für Physikalische Chemie
    DOI 10.1007/s00501-025-01573-w
    Type Journal Article
    Author Berger T
    Journal BHM Berg- und Hüttenmännische Monatshefte
  • 2025
    Title Atomically Precise Cluster Cocatalysts: Missing Link toward Heterogenized Photocatalytic Systems
    DOI 10.1021/acsnano.5c15286
    Type Journal Article
    Author Myakala S
    Journal ACS Nano
  • 2025
    Title Facet-Dependent Restructuring and Catalytic Activity of Cu Single Crystals during CO Electro-Oxidation
    DOI 10.1021/acsnano.5c13881
    Type Journal Article
    Author Leitner M
    Journal ACS Nano
    Pages 42310-42318
  • 2025
    Title Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation
    DOI 10.1021/acs.jpclett.5c00065
    Type Journal Article
    Author Pites?A T
    Journal The Journal of Physical Chemistry Letters
    Pages 2800-2807
    Link Publication
  • 2025
    Title Quantifying the distinct role of plasmon enhancement mechanisms in prototypical antenna-reactor photocatalysts
    DOI 10.1038/s41467-025-57569-0
    Type Journal Article
    Author Liu S
    Journal Nature Communications
    Pages 2245
    Link Publication
  • 2025
    Title Development of spectroelectrochemical microscopy for the real-time study of electrochemical surface processes
    DOI 10.1038/s41529-025-00728-x
    Type Journal Article
    Author Olgiati M
    Journal npj Materials Degradation
    Link Publication
  • 2025
    Title Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow
    DOI 10.1021/acscatal.5c05829
    Type Journal Article
    Author Li W
    Journal ACS Catalysis
    Pages 20496-20511
    Link Publication
  • 2025
    Title The dark side of metal exsolution: a combined in situ surface spectroscopic and electrochemical study on perovskite-type cathodes for high-temperature CO 2 electrolysis
    DOI 10.1039/d5ey00013k
    Type Journal Article
    Author Melcher C
    Journal EES Catalysis
    Pages 550-565
    Link Publication
  • 2025
    Title Online Coupling High-Temperature Electrolysis with Carbonylation Reactions: A Powerful Method for Continuous Carbon Dioxide Utilization
    DOI 10.1002/anie.202420578
    Type Journal Article
    Author Stagel K
    Journal Angewandte Chemie International Edition
    Link Publication
  • 2025
    Title From flat to stepped: active learning frameworks for investigating local structure at copper–water interfaces
    DOI 10.1039/d5cp00396b
    Type Journal Article
    Author Schörghuber J
    Journal Physical Chemistry Chemical Physics
    Pages 9169-9177
    Link Publication
  • 2025
    Title Corrugation-Dominated Mechanical Softening of Defect-Engineered Graphene
    DOI 10.1103/physrevlett.134.166102
    Type Journal Article
    Author Joudi W
    Journal Physical Review Letters
    Pages 166102
    Link Publication
  • 2025
    Title Surface Chemistry of WC Powder Electrocatalysts Probed In Situ with NAP-XPS
    DOI 10.1002/anie.202500965
    Type Journal Article
    Author Griesser C
    Journal Angewandte Chemie International Edition
    Link Publication
  • 2025
    Title The surface phase diagram of Fe 3 O 4 (001) revisited
    DOI 10.1039/d5lf00022j
    Type Journal Article
    Author Sombut P
    Journal RSC Applied Interfaces
    Pages 673-683
    Link Publication
  • 2025
    Title Strategic Secondary Ligand Selection for Enhanced Pore-Type Construction and Water Purification Capacity in Zeolitic Imidazolate Frameworks
    DOI 10.1021/acsami.4c21221
    Type Journal Article
    Author Huang Z
    Journal ACS Applied Materials & Interfaces
    Pages 21133-21142
    Link Publication
  • 2025
    Title Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations
    DOI 10.1016/j.susc.2025.122694
    Type Journal Article
    Author Diesen E
    Journal Surface Science
    Pages 122694
    Link Publication
  • 2025
    Title Quantifying Asymmetric Coordination to Correlate with Oxygen Reduction Activity in Fe-Based Single-Atom Catalysts
    DOI 10.1002/ange.202423556
    Type Journal Article
    Author Cao Y
    Journal Angewandte Chemie
    Link Publication
  • 2025
    Title Quantifying Asymmetric Coordination to Correlate with Oxygen Reduction Activity in Fe-Based Single-Atom Catalysts
    DOI 10.1002/anie.202423556
    Type Journal Article
    Author Cao Y
    Journal Angewandte Chemie International Edition
    Link Publication
  • 2025
    Title Elucidation of a Core–Shell Structure in Phenyl-Grafted Carbon Nitride/TiO2 Nanohybrids for Visible-Light-Mediated H2 Production with Simultaneous Rhodamine B Degradation
    DOI 10.1021/acsanm.4c05592
    Type Journal Article
    Author Hazra M
    Journal ACS Applied Nano Materials
    Pages 1683-1699
    Link Publication
  • 2025
    Title Upcycling hazardous waste into high-performance Ni/?-Al 2 O 3 catalysts for CO 2 methanation
    DOI 10.1039/d4gc05217j
    Type Journal Article
    Author Maqbool Q
    Journal Green Chemistry
    Pages 2706-2722
    Link Publication
  • 2025
    Title “Single-atom” catalysis: An opportunity for surface science
    DOI 10.1016/j.susc.2024.122687
    Type Journal Article
    Author Parkinson G
    Journal Surface Science
    Pages 122687
    Link Publication
  • 2023
    Title Thiomolybdate Clusters: From Homogeneous Catalysis to Heterogenization and Active Sites
    DOI 10.1002/adma.202305730
    Type Journal Article
    Author Batool S
    Journal Advanced Materials
    Pages 2305730
    Link Publication
  • 2025
    Title Using Sorbitol as Electrolyte Additive to Control Interfacial Environments in Electrochemical CO2 Reduction on Silver
    DOI 10.1021/acscatal.5c04382
    Type Journal Article
    Author Sihag A
    Journal ACS Catalysis
    Pages 16643-16652
    Link Publication
  • 2025
    Title BN/BO Doping of peri-Acenoacenes: Modulating Excited States in Trapeziumene Congeners
    DOI 10.1002/anie.202517114
    Type Journal Article
    Author Poletto D
    Journal Angewandte Chemie International Edition
    Link Publication
  • 2025
    Title BN/BO Doping of peri-Acenoacenes: Modulating Excited States in Trapeziumene Congeners
    DOI 10.1002/ange.202517114
    Type Journal Article
    Author Poletto D
    Journal Angewandte Chemie
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    Title Green Syngas from Photothermal Catalytic Cellulose Steam Reforming on Ni/SiO2 Nanocatalysts: Synergy of La3+ Promotion and Ni–O Photoactivation
    DOI 10.1002/smll.202411977
    Type Journal Article
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    Journal Small
    Link Publication
  • 2025
    Title Operando TEM Study of Partial Oxidation of Methane Over Pd Nanoparticles
    DOI 10.1002/advs.202507303
    Type Journal Article
    Author Jiang Y
    Journal Advanced Science
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    Title The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3
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    Type Journal Article
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    DOI 10.1002/anie.202514014
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    Journal Angewandte Chemie
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    Type Journal Article
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    Journal Green Chemistry
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    DOI 10.26434/chemrxiv-2025-1psv7
    Type Preprint
    Author Ketter M
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    DOI 10.1038/s41586-025-09587-7
    Type Journal Article
    Author Mondal S
    Journal Nature
    Pages 601-605
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    Title Reducibility, adsorption energies, surface acidity – fundamental material properties for fast oxygen exchange
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    Journal Journal of Materials Chemistry A
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    DOI 10.1103/cd62-5hq8
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    Journal Physical Review Research
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    DOI 10.1002/smtd.202500728
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Scientific Awards
  • 2024
    Title Theodor Körner Preis 2024
    Type Research prize
    Level of Recognition National (any country)
  • 2024
    Title Hans Thirring Prize 2023/24
    Type Research prize
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