Nano Materials

Mission: Bridging Nanoscience and Industry for a Sustainable Future

At the forefront of innovation, our Nano Materials group is dedicated to developing novel technologies and materials that contribute to a sustainable future. Our mission is to bridge the gap between cutting-edge nanoscience research and practical industrial applications, driving advancements that address some of the world's most pressing challenges.

Key Competencies and Expertise

Our team specializes in a wide range of advanced technologies and methodologies, bringing deep expertise in the following areas:

Material and Chemical Simulations: Leveraging high-performance computing simulations using GPU, including molecular dynamics and quantum chemical computations.

Computational and experimental synthesis of nanoporous TiO2

Chemical reaction simulations including computational operando spectroscopy

Catalysis: Expertise in CO2 reduction catalyst modeling,

Nanotechnology: Advanced capabilities in nanotechnology, including Carbon Nanotube synthesis modeling

Chemical reactor simulations, including Chemical Vapor Deposition techniques such as semiconductor and superconductor MOCVD, reactor design for sustainable chemical processes

Polymer and macromolecular Science: Modeling and design of polymer membranes and for a variety of applications, including immunochromatography sensors and membrane-separations

Simulation programs: Q-Chem, LAMMPS, OpenFOAM, GPAW, CP2K, xTB

Chemical synthesis and analysis: custom-made tube reactor with in-situ mass spectrometry

Ongoing Research Projects

We are actively engaged in public and collaborative projects that aim to push the boundaries of nanomaterials and their applications. One such project is the CatCHy initiative, where we investigate metal clusters as model catalysts for carbon dioxide hydrogenation and electroreduction to valuable products, in collaboration with leading university partners.

Recent Publications

Our research findings are frequently published in leading scientific journals. Some recent publications:

Albert, E., Basa, P., Fodor, B., Keresztes, Z., Madarász, J., Márton, P., ... T. Höltzl Hórvölgyi, Z. (2025). Experimental and Computational Synthesis of TiO2 Sol–Gel Coatings. Langmuir.

Read the publication

Orbán, B., & Höltzl, T. (2024). Acetylene and Ethylene Adsorption during Floating Fe Catalyst Formation at the Onset of Carbon Nanotube Growth and the Effect of Sulfur Poisoning: a DFT Study. Inorganic Chemistry, 63(29), 13624-13635.

Read the publication

Orbán, B., & Höltzl, T. (2022). The promoter role of sulfur in carbon nanotube growth. Dalton Transactions, 51(24), 9256-9264. https://doi.org/10.1039/D2DT00355D Olasz, A., Szelestey, P., Veszprémi, T., Varga, G., & Höltzl, T. Gas Phase Precursor Chemistry in Carbon Nanotube Growth: a Reactive Molecular Dynamics and Quantum Chemistry Study.

Read the publication

Szalay, M., & Höltzl, T. (2024). Development of a Master Equation‐Based Microkinetic Model to Investigate Gas Phase Cluster Reactions Across a Wide Pressure and Temperature Range. ChemPhysChem, e202400465.

Read the publication

Zamora, B., Nyulászi, L., & Höltzl, T. (2024). CO2 and H2 Activation on Zinc‐Doped Copper Clusters. ChemPhysChem, 25(1), e202300409.,

Read the publication

Guba, M., & Höltzl, T. (2024). Stability and Electronic Structure of Nitrogen-Doped Graphene-Supported Cu n (n= 1–5) Clusters in Vacuum and under Electrochemical Conditions: Toward Sensor and Catalyst Design. The Journal of Physical Chemistry C, 128(11), 4677-4686.

Read the publication

Topuz, F., Abdulhamid, M. A., Hardian, R., Holtzl, T., & Szekely, G. (2022). Nanofibrous membranes comprising intrinsically microporous polyimides with embedded metal–organic frameworks for capturing volatile organic compounds. Journal of Hazardous Materials, 424, 127347.

Read the publication

Collaborations and Partnerships

Our work is supported by a network of university partners and research institutions, enabling us to stay at the cutting edge of nanotechnology and materials science.

We are actively involved in the training activities of the Budapest University of Technology and Economics. Three students participate in Cooperative Doctoral Program (KDP), we also host several internship students.

Active collaborations:

Prof. Ewald Janssens, University of Leuven, Department of Physics and Astronomy https://fys.kuleuven.be/qsp/people/ewaldjanssens - metal cluster reactivity

Prof. Joost Bakker – Radboud University, FELIX laboratory – https://www.ru.nl/en/hfml-felix - Infrared multiphoton dissociation spectroscopy of gas phase clusters

Prof. Sandra Lang – University of Ulm – https://www.uni-ulm.de/en/nawi/gpmc-gas-phase-model-systems-for-catalysis/contact-us/ - gas phase model systems in catalysis

Prof. László Nyulászi – Budapest University of Technology and Economics, Department of Inorganic and Analytical Chemistry – www.ch.bme.hu – inorganic chemistry computations

Prof. Zoltán Hórvölgyi- Budapest University of Technology and Economics - http://www.fkt.bme.hu/~colloid/horvolgyi/horvolgyi_h.html - growth mechanism of nanomaterials

Prof. József Kupai – Budapest University of Technology and Economics – Department of Organic Chemistry - https://www.kupaigroup.com/ - organic chemistry

Prof. György Székely – King Abdullah University of Science and Technology - https://szekelygroup.com/ - polymer membrane simulations