Stability and Mobility of Supported Nin (n = 1-10) Clusters on ZrO2(111) and YSZ(111) Surfaces: a Density Functional Theory Study

The performance of supported metal catalysts, such as nickel nanoparticles decorating yttria-stabilized zirconia (YSZ), depends on their microstructure and the metal-support interface. We have used spin polarized density functional theory (DFT) to evaluate the interaction of Nin (n=1-10) clusters with ZrO2(111) and YSZ(111) surfaces. The calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). The data described here are: 1- the clustering energy, the cohesive energy, and the perpendicular interaction energy (of Nickel cluster on both ZrO2(111) and YSZ(111) surfaces) as a function of the Nickel cluster size. 2- the hoping rate of one Ni atom as a function of the of the temperature (on YSZ(111) surface). 3- the evolution of the coverage, as a function of time, of Nin clusters on top of YSZ(111).