Research Projects

Research Projects

The project aims to study corrosion, a detrimental process with an enormous impact on global economy, by combining denstiy-functional theory calculations with thermodynamic concepts.

Ab initio study of corrosion: Adsorbate phases on surfaces and phase diagrams

The project aims to study corrosion, a detrimental process with an enormous impact on global economy, by combining denstiy-functional theory calculations with thermodynamic concepts. [more]
ZnO is a wide band gap semiconductor which is of interest to such diverse areas of application as passivation layers on steel surfaces, catalysis, corrosion, adhesion, gas sensing, and micro- or optoelectronics. Understanding the surface structure and stoichiometry is of high practical interest and essential for any of the mentioned applications. Keeping in mind that the chemical environment interfacing with the surface plays a decisive role in the stabilisation and atomic structure of the surface reconstruction, we combine density functional theory (DFT) calculations with atomistic thermodynamics to investigate and understand the stability of polar Zn-terminated ZnO(0001) surfaces in dry and humid environment.

Stability of polar ZnO(0001) surfaces in dry and humid environment

ZnO is a wide band gap semiconductor which is of interest to such diverse areas of application as passivation layers on steel surfaces, catalysis, corrosion, adhesion, gas sensing, and micro- or optoelectronics. Understanding the surface structure and stoichiometry is of high practical interest and essential for any of the mentioned applications. Keeping in mind that the chemical environment interfacing with the surface plays a decisive role in the stabilisation and atomic structure of the surface reconstruction, we combine density functional theory (DFT) calculations with atomistic thermodynamics to investigate and understand the stability of polar Zn-terminated ZnO(0001) surfaces in dry and humid environment.

[more]
 
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