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


Dyfyniad
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



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Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017

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DOI : 10.17035/d.2017.0032930121

DOI URL: http://doi.org/10.17035/d.2017.0032930121


Disgrifiad

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


Allweddeiriau

Clustering, Density functional theory, Surface science

Meysydd Ymchwil

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-23-07 am 15:00