Density functional theory calculations of adsorption of hydrogen on the (100) titanium hydride surface

Electronic structure calculations based on the density functional theory (DFT) have been applied to the adsorption of hydrogen on the (100) plane of TiH2. Calculations are performed for a single hydrogen atom placed over a supercell of TiH2 and the periodic boundary conditions are used, so effectively such system describes a submonolayer coverage. The total energy have been calculated for three different positions of hydrogen over the TiH2 supercell. The results based on the local density approximation (LDA) and the generalized gradient approximation (GGA) are compared.