HBM 530E - Computa.Design of Energ.Mater.

Course Objectives

1. Learning solid state materials capable of storing hydrogen
2. Modelling of solid state materials capable of storing hydrogen using plane wave density functional theory programs

Course Description

Review of gas, liquid and solid-state hydrogen storage. Introduction of the most important solid state hydrogen storage materials: metal hydrides, metal borohydrides and metal ammines, Density functional theory (DFT): introduction, comparison with wavefunction methods, functionals for exchange and correlation, Kohn-Sham formalism and performance of DFT, Projected augmented wave (PAW) method, Pseudopotentials and basis sets (atomcentered basis sets and planewaves), Transition state search methods: nudged elastic band, adaptive nudged elastic band and dimer method, Solid state concepts: fermi level, energy bands, brillouin zones and types and properties of crystal structures, Adsorption and reactions on solid surfaces, Heterogeneous catalysis and Applications: i) Setting up and relaxing the first energy material, ii) Calculating a band diagram, iii) Calculating density of states, iv) Transition state search application, v) Designing a catalyst