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.