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 Ni_n (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