Materials for Renewable Energy  
Hydrogen and Hydrides
Structure and Dynamics
Stability and Kinetics
Theoretical Modelling

Theoretical Modelling

Our goal is to use existing and to develop novel theoretical methods to study and predict properties of materials for hydrogen storage.

Major objectives are:

  • Understanding of the temperature induced microscopic changes in complex metal hydride structures.
  • Insight into catalytic activity of various additives for the stability of complex metal hydrides.
  • Structural and electronic characterization and prediction of novel technologically interesting complex metal compounds.

We combine theoretical calculations, based on Density Functional Theory (DFT) with experimental insight obtained in our Laboratory (see e.g. Stability & Kinetics). Based on DFT results and experimental requirements the thermodynamic models will be constructed and simulated with MC and MD methods.

Current research projects:

  • Stability of novel complex hydrides by quantum mechanical methods.
  • Atomic scale insight into catalyst action in complex hydrides.
  • Dynamics of complex hydrides.
  • Boron and its modifications.


Recent papers:

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