Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO3(001)

Interactions of Pd atoms, films and nanoparticles with a SrTiO3(001) substrate are studied via first principles Density Functional Theory. Effects of the substrate upon structural, electronic and chemical properties of the supported Pd are considered. By comparison of different experimentally observed particle shapes and orientation, and with atomic and planar Pd adsorbates, some detailed understanding is obtained about particle–support interactions. Adsorption of atoms (H, C, O) and small molecules (OH, CO, CH3) is used as a probe of chemical activity of different faces, edges and vertices of the particles.