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).
Research results based upon these data are published at http://doi.org/10.1039/c7fd00217c
Funding
Materials Chemistry High End Computing Consortium (2013-11-01 - 2018-10-31); Catlow, Richard. Funder: Engineering and Physical Sciences Research Council
Energy materials: Computational solutions (2015-02-01 - 2019-05-19); De Leeuw, Nora. Funder: Engineering and Physical Sciences Research Council
A co-ordinated, comprehensive approach to carbon capture and utilisation (2015-01-01 - 2017-09-06); De Leeuw, Nora. Funder: Engineering and Physical Sciences Research Council
History
Language(s) in dataset
- English-Great Britain (EN-GB)
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