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.Results based upon these data are published at http://onlinelibrary.wiley.com/doi/10.1002/fuce.201600044