Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface

The Ni/ZrO2 interface plays a key role in the performance of the solid oxide fuel cell (SOFC) and it is therefore important to describe this metal-oxide interface. The interaction of five Nin (n=1-5) clusters with the zirconia surface (ZrO2(111)) has been investigated here using spin polarized density functional theory. The calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). The data described here are: 1- the clustering energy (of Nickel cluster on top of zirconia surface) as a function of the Nickel cluster size. 2- the hoping rate of one Ni atom as a function of the inverse of the temperature.