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A DFT study on O-Ru interaction processes

ASSIGNMENT

A DFT study on O-Ru interaction processes

Contact: Cristiane Stilhano Vilas Boas (c.r.stilhanovilasboas@utwente.nl@utwente.nl) 

In this project, we aim to use density functional theory (DFT) analysis to understand the initial interaction of ruthenium and atomic oxygen, highlighting main parameters that influence oxide formation. Ruthenium thin films and its oxidized compounds raised great interest in many applications in the recent years, as Ru has turned out to be the most active catalyst in the synthesis of ammonia, while RuO2 has shown to be an excellent oxidation catalyst in heterogeneous catalysis and electrocatalysis. This project is a collaboration with the Computational Materials Science (CMS) group, so the student will develop a strong theoretical basis while also being able to get in contact with experimental environment. We expect to combine the data obtained in this master project to experimental findings for the development of a paper on this topic. The student is also welcome to participate in the paper.

The attendance/completion of (at least one of) the following courses would be appreciated: Applied Quantum Mechanics, Theoretical Solid State Physics and Electronic Structure Theory (I and II).