Computational analysis of nanoscale reactivity: from academics to industry

Webinars 2023

06-10 February 2023

Dr. Tibor Höltzl

Furukawa Electric Institute of Technology

Hungary

11:00 CET 06-Feb-23

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Dr. Tibor Höltzl

Furukawa Electric Institute of Technology

Budapest University of Technology and Economics, Budapest, Hungary

Reactivity at the nanoscale plays an invaluable role in several important processes, ranging from catalysis to the synthesis of new materials using chemical vapor deposition. Its investigation was found to be an invaluable tool to understand and design these processes.

Due to their structure, nanoclusters (composed of countable metal atoms) and nanoparticles generally exhibit several different reaction sites, which in theory, any can contribute to their reactivity. I will show on several examples relevant for catalysis, how we explore systematically the binding of adsorbates and also the reaction mechanisms, like of propene binding to gold clusters [1,2], or CO2 binding to carbon doped copper cluster anions [3], and also to explore reaction paths, like CO2 activation on doped copper clusters [4] or on supported copper clusters [5]. An outlook is given to large systems as methanol oxidation on large gold clusters [6].

Finally, I will present several aspects of the carbon nanotube growth mechanism in floating catalyst chemical vapor deposition. I will show, how the typical time scales in a molecular dynamics simulation and that in an experimental process can be bridged [7] towards the modelling and design of an actual process. Also, I will present about the somewhat mysterious role of sulfur in the carbon nanotube growth [8].

Keywords: computational chemistry, metal clusters, reactivity, catalysis

References

[1] - Barabás, J., Vanbuel, J., Ferrari, P., Janssens, E., & Höltzl, T. (2019). Non‐covalent Interactions and Charge Transfer between Propene and Neutral Yttrium‐Doped and Pure Gold Clusters. Chemistry–A European Journal, 25(69), 15795-15804.

[2] - Barabás, J., Vanbuel, J., Ferrari, P., Janssens, E., & Höltzl, T. (2019). Non‐covalent Interactions and Charge Transfer between Propene and Neutral Yttrium‐Doped and Pure Gold Clusters. Chemistry–A European Journal, 25(69), 15795-15804.

[3] - Lushchikova, O. V., Szalay, M., Höltzl, T., & Bakker, J. M. (2023). Tuning the degree of CO 2 activation by carbon doping Cu n−(n= 3–10) clusters: an IR spectroscopic study. Faraday Discussions.

[4] - Szalay, M., Buzsáki, D., Barabás, J., Faragó, E., Janssens, E., Nyulászi, L., & Höltzl, T. (2021). Screening of transition metal doped copper clusters for CO 2 activation. Physical Chemistry Chemical Physics, 23(38), 21738-21747.

[5] - Barhács, B., Janssens, E., & Höltzl, T. (2022). C 2 product formation in the CO 2 electroreduction on boron-doped graphene anchored copper clusters. Physical Chemistry Chemical Physics, 24(35), 21417-21426.

[6] - Yadav, A., Li, Y., Liao, T. W., Hu, K. J., Scheerder, J. E., Safonova, O. V., ... & Lievens, P. (2021). Enhanced Methanol Electro‐Oxidation Activity of Nanoclustered Gold. Small, 17(27), 2004541.

[7] - Gas Phase Precursor Chemistry in Carbon Nanotube Growth: a Reactive Molecular Dynamics and Quantum Chemistry Study A Olasz, P Szelestey, T Veszprémi, G Varga, T Höltzl

[8] - Orbán, B., & Höltzl, T. (2022). The promoter role of sulfur in carbon nanotube growth. Dalton Transactions, 51(24), 9256-9264.

Computational analysis of nanoscale reactivity: from academics to industry

Dr. Tibor Höltzl

References

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