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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
  • Ulrike Diebold, Technische Universität Wien
    Board of Directors (01.10.2023 -)
  • Günther Rupprechter, Technische Universität Wien
    Director of Research (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)
  • Institute of Science and Technology Austria - ISTA - 8%
  • Universität Innsbruck - 4%
  • Universität Wien - 16%
  • Technische Universität Wien - 72%
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

  • 50 Publications
  • 2 Scientific Awards
Publications
  • 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
  • 2025
    Title Combining Electrochemical Scanning Tunneling Microscopy with Force Microscopy.
    DOI 10.1021/acsnano.5c00591
    Type Journal Article
    Author Auer A
    Journal ACS nano
    Pages 8401-8410
  • 2025
    Title The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3.
    DOI 10.1063/5.0278026
    Type Journal Article
    Author Bučková N
    Journal The Journal of chemical physics
  • 2025
    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
    Author Wu J
    Journal Small (Weinheim an der Bergstrasse, Germany)
  • 2025
    Title Engineering active intermetallic Pt-Zn sites via vapour-solid synthesis for photocatalytic hydrogen production.
    DOI 10.1039/d5se00487j
    Type Journal Article
    Author Garstenauer D
    Journal Sustainable energy & fuels
    Pages 3283-3292
  • 2025
    Title Reducibility, adsorption energies, surface acidity - fundamental material properties for fast oxygen exchange.
    DOI 10.1039/d5ta05637c
    Type Journal Article
    Author Grajkowski F
    Journal Journal of materials chemistry. A
    Pages 29885-29899
  • 2025
    Title Elucidation of a Core-Shell Structure in Phenyl-Grafted Carbon Nitride/TiO 2 Nanohybrids for Visible-Light-Mediated H 2 Production with Simultaneous Rhodamine B Degradation
    DOI 10.1021/acsanm.4c05592
    Type Journal Article
    Author Hazra M
    Journal ACS Applied Nano Materials
  • 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
  • 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 Schmid A
    Journal ACS applied materials & interfaces
    Pages 17543-17557
  • 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
  • 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 Uncovering the Atomic Structure of Substitutional Platinum Dopants in MoS2 with Single-Sideband Ptychography.
    DOI 10.1021/acs.nanolett.5c00919
    Type Journal Article
    Author Benzer A
    Journal Nano letters
    Pages 8931-8938
  • 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 Bučková N
    Journal Physical chemistry chemical physics : PCCP
    Pages 9169-9177
  • 2025
    Title Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation
    DOI 10.1007/s11244-025-02102-2
    Type Journal Article
    Author Genest A
    Journal Topics in Catalysis
  • 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 Mai S
    Journal The Journal of Physical Chemistry Letters
  • 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 Joudi W
    Journal Scientific reports
    Pages 26939
  • 2024
    Title Strain fingerprinting of exciton valley character in 2D semiconductors.
    DOI 10.1038/s41467-024-51195-y
    Type Journal Article
    Author Kumar Am
    Journal Nature communications
    Pages 7546
  • 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
  • 2024
    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 (Deerfield Beach, Fla.)
  • 2024
    Title MOCHAs: An Emerging Class of Materials for Photocatalytic H2 Production.
    DOI 10.1002/smll.202400348
    Type Journal Article
    Author Nagaraju Myakala S
    Journal Small (Weinheim an der Bergstrasse, Germany)
  • 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
  • 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
  • 2024
    Title Harnessing a Ti-based MOF for selective adsorption and visible-light-driven water remediation.
    DOI 10.1039/d4ta01967a
    Type Journal Article
    Author Ladisich M
    Journal Journal of materials chemistry. A
    Pages 19924-19934
  • 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
  • 2026
    Title Quantitative Modeling of Nanopore Formation in 2D MoS2 by Swift Heavy-Ion Irradiation.
    DOI 10.1021/acsami.5c20044
    Type Journal Article
    Author Leino A
    Journal ACS applied materials & interfaces
  • 2026
    Title The Oxygen Partial Pressure Dependence of Space Charges at SrTiO3|Mixed Ionic Electronic Conducting Oxide Heterojunctions.
    DOI 10.1002/smtd.202500728
    Type Journal Article
    Author Schmid A
    Journal Small methods
  • 2025
    Title The surface phase diagram of Fe3O4(001) revisited.
    DOI 10.1039/d5lf00022j
    Type Journal Article
    Author Meier M
    Journal RSC applied interfaces
    Pages 673-683
  • 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
  • 2025
    Title BN/BO Doping of peri-Acenoacenes: Modulating Excited States in Trapeziumene Congeners.
    DOI 10.1002/anie.202517114
    Type Journal Article
    Author Marongiu M
    Journal Angewandte Chemie (International ed. in English)
  • 2025
    Title Spin Frustration Determines the Stability and Reactivity of Metal-Organic Frameworks with Triangular Iron(III)-Oxo Clusters.
    DOI 10.1002/anie.202514014
    Type Journal Article
    Author Ganguly G
    Journal Angewandte Chemie (International ed. in English)
  • 2025
    Title Surface Chemistry of WC Powder Electrocatalysts Probed In Situ with NAP-XPS.
    DOI 10.1002/anie.202500965
    Type Journal Article
    Author Diaz-Coello S
    Journal Angewandte Chemie (International ed. in English)
  • 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 ed. in English)
  • 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 Rath K
    Journal Angewandte Chemie (International ed. in English)
  • 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 ed. in English)
  • 2025
    Title Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
    DOI 10.1103/cd6s-cdkf
    Type Journal Article
    Author Schlipf M
    Journal Physical Review B
  • 2025
    Title Two-Dimensional One-Atom-Thick Gold Grown on Defect-Engineered Graphene.
    DOI 10.1021/acsnano.5c01538
    Type Journal Article
    Author Ghaderzadeh S
    Journal ACS nano
    Pages 22032-22043
  • 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 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 Barragan-Yani D
    Journal npj Computational Materials
  • 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
  • 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
  • 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 Lindenthal L
    Journal RSC sustainability
    Pages 3334-3344
  • 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 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 Coskun M
  • 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 Role of Interfacial Hydrogen in Ethylene Hydrogenation on Graphite-Supported Ag, Au, and Cu Catalysts.
    DOI 10.1021/acscatal.4c05246
    Type Journal Article
    Author Genest A
    Journal ACS catalysis
    Pages 16905-16919
  • 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 Leitner M
    Journal ACS catalysis
    Pages 1098-1106
  • 2024
    Title Oxygen Vacancies and Ti 3+ In-Gap Defects Dictate Photocatalytic H 2 Generation in BaTiO 3
    DOI 10.1021/acsaem.4c02142
    Type Journal Article
    Author Chandrappa S
    Journal ACS Applied Energy Materials
  • 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
  • 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
  • 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
Scientific Awards
  • 2024
    Title Hans Thirring Prize 2023/24
    Type Research prize
    Level of Recognition National (any country)
  • 2024
    Title Theodor Körner Preis 2024
    Type Research prize
    Level of Recognition National (any country)

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