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

Cadi-Essadek, A; Roldan, A; de Leeuw, NH; (2017) Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface. Fuel Cells , 17 (2) pp. 125-131. 10.1002/fuce.201600044. Green open access

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Abstract

The nickel/zirconia (Ni/ZrO2) interface plays a key role in the performance of the anode of solid oxide fuel cells (SOFC) and it is therefore important to understand the interaction between nickel nanoparticles and the ZrO2 surface. Here, we have described the interaction of five Nin (n = 1–5) clusters with the (111) surface of cubic zirconia, c-ZrO2(111), using spin polarized density functional theory (DFT) calculations with inclusion of long-range dispersion forces. We have systematically evaluated the geometric and electronic structure of different cluster configurations and sizes and shown how the clusters interact with the oxygen and zirconium surface atoms. The cluster-surface interaction is characterized by a charge transfer from the Ni clusters to the surface. From calculations of the hopping rate and clustering energies, we have demonstrated that Ni atoms prefer to aggregate rather than wet the surface and we would therefore suggest that modifications in the synthesis could be needed to modify the coalescence of the supported metal particles of this catalytic system.

Type: Article
Title: Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/fuce.201600044
Publisher version: http://dx.doi.org/10.1002/fuce.201600044
Language: English
Additional information: Copyright © 2017 The Authors. Fuel Cells is published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This is an open access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Keywords: Ab-initio Calculations; Fuel Cells; Hopping Rate; Oxide Surface Supported Cluster; Zirconia
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery-pp.ucl.ac.uk/id/eprint/1562005
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