výpočetní charakterizace bimetalických nano-klastru

• 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: čeština
• Department: Department of Physical and Macromolecular Chemistry (31-260)
• Supervisor: Christopher James Heard, 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

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)