GOMES , José R. B.

The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this metal-oxide interface. All results are consistent and predict a noticeable interaction dominated by the metal polarization in response to the presence of the substrate. A significant contribution of the charge transfer from...

The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model and periodic-supercell approaches. Furthermore, several treatments of electronic exchange and correlation within density functional (DF) theory have been employed including generalized gradient approximation (GGA) and hybrid...