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

Citation
Cadi-Essadek A, Roldan A, de Leeuw NH (2018). Stability and Mobility of Supported Nin (n = 1-10) Clusters on ZrO2(111) and YSZ(111) Surfaces: a Density Functional Theory Study. Cardiff University. http://doi.org/10.17035/d.2018.0050609499


Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2018
Data format: .txt
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 7
DOI: 10.17035/d.2018.0050609499

Description

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



Keywords

Clustering, Density functional theory, Surface science

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Last updated on 2018-15-11 at 11:34