Thesis (Selection of subject)

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Computational characterization of supported binary sub-nano clusters

Thesis title in Czech:	výpočetní charakterizace bimetalických nano-klastru
Thesis title in English:	Computational characterization of supported binary sub-nano clusters
English key words:	Machine Learning, global optimization, nanoclusters, surface science, catalysis
Academic year of topic announcement:	2023/2024
Thesis type:	diploma thesis
Thesis language:	angličtina
Department:	Department of Physical and Macromolecular Chemistry (31-260)
Supervisor:	Christopher James Heard, Ph.D.
Author:	hidden - assigned and confirmed by the Study Dept.
Date of registration:	01.11.2023
Date of assignment:	12.02.2024
Confirmed by Study dept. on:	12.02.2024
Advisors:	doc. RNDr. Lukáš Grajciar, Ph.D.

Guidelines

Quantum Chemistry
Electronic Structure
Molecular Dynamics

References

https://www.routledge.com/Atomic-and-Molecular-Clusters/Johnston/p/book/9780748409310
https://www.cambridge.org/core/books/energy-landscapes/8389839B8AA8E4ADCF0281C37481FF3B
https://www.amazon.com/Clusters-Structure-Reactivity-Challenges-Computational-ebook/dp/B01NAZBVRX

https://pubs.rsc.org/en/content/articlelanding/2018/cs/c8cs00398j (section 2)
https://onlinelibrary.wiley.com/doi/full/10.1002/qua.24462
https://pubs.rsc.org/en/content/articlepdf/2003/dt/b305686d
https://pubs.aip.org/aip/jcp/article/141/4/044711/528950/A-genetic-algorithm-for-first-principles-global
https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.124.086102

Preliminary scope of work

Stage 1– Global structure optimization of size selected binary clusters upon oxide supports.
Stage 2 - Investigation of oxidation of clusters - towards operando picture of catalytic sub-nano clusters
Stage 3 – Determination of mobilities/sintering resistance of selected clusters on surface (stability of catalyst)

Preliminary scope of work in English