Adsorption and diffusion of Au, Pt, and Co adatoms on SrTiO3(001) surfaces: A density functional theory study

•Binding energies and diffusion barriers of Co, Au, Pt on SrTiO3 calculated with DFT.•Diffusion is significantly faster on SrO-terminations.•Au is highly mobile on both surfaces.•DFT calculations complemented by Hubbard-model-based DFT + U. [Display omitted] We use Density Functional Theory (DFT) and Hubbard model-based DFT + U calculations to determine preferential adsorption sites and energies of single, isolated Au, Pt, and Co atoms on planar SrTiO3(001) surfaces. Based on these results, we employ a nudged elastic band (NEB) approach to calculate relevant diffusion energy barriers for the three transition metal species on SrO and TiO2 terminated surfaces. This provides valuable quantitative input for future experimental and simulation studies and a sound basis to guide research aiming at controlling the microstructure of transition-metal-doped SrTiO3 thin films.