Title: Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface

Citation
Cadi-Essadek A, Roldan A, de Leeuw NH (2017). Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface. Cardiff University. http://doi.org/10.17035/d.2017.0032930121


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: 2017
Data format: .txt
Software Required: Any ASCII file editor
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2017.0032930121

Description

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



Keywords

Clustering, Density functional theory, Surface science

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Last updated on 2019-23-07 at 15:00