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

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018
Fformat y data: .txt
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 7
DOI: 10.17035/d.2018.0050609499

Disgrifiad

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



Allweddeiriau

Clustering, Density functional theory, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2018-15-11 am 11:34