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This project was finished with a set of publications, and a successful Ph.D. thesis defence.
The knowledge of the structure and properties of liquid water itself
and at the interface with a metal surface is of a great importance for
understanding the heterogeneous and electrochemical reactions. We are
modelling the influence of the metal surface over the dynamics of the
liquid phase using Density Functional Theory methods. The calculations
are performed using Vienna Ab Initio Simulation Package (VASP) with GGA
Perdew-Wang 91 exchange-correlation functional and plane wave basis set.
The work also includes simulations of liquid water as well as dense water
overlayers on metal surfaces. This project is a part of an investigation
of the ammonia oxidation to nitrogen in gas and liquid phase.
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