For the ALD of CeO2 on platinum surfaces, facet-selectivity has been observed and explained by computational modelling. In a slab-based approach, the preference of Pt (111) over Pt(100) for growth could be explained by the different thermodynamic preferences for adsorption of the precursor Ce(thd)4. Notably, this study uses a Hubbard-model type correction for the DFT results (DFT+U) which leads to a localization of the f-electrons and compensates the delocalization error in common GGA-type functionals (see section 2.1.3) for the price of introducing an empirical parameter. The same group reported site-selective adsorption on the same surface where the preference for precursor adsorption on undercoordinated Pt (211) sites was shown compared to the adsorption on ( ) and (111) terraces. In a large-scale study, Lu et al. investigated terraces and step edges on Pd, Pt, Ir and Cu surfaces for the ALD of Al2O3. In combination with experimental analysis, they could show that full dissociation of the precursor occurs on Pd, Pt, and Ir while Cu needs hydroxyl-groups to be reactive towards TMA. In addition, a stronger thermodynamic and kinetic driving force was found for the reactivity at step edges of all surfaces, which were modeled by large slabs of the (211) facets.