Predicting the metal growth mode and wetting of noble metals supported on c-ZrO2

Alfredsson, Maria and Richard, C. and Catlow, A. (2004) Predicting the metal growth mode and wetting of noble metals supported on c-ZrO2. Surface Science, 561 (1). pp. 43-56. ISSN 0039-6028. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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Employing periodic density-functional calculations, we predict the metal growth mode for ideal and defective interfaces of noble metals (Pd and Pt) deposited on top of cubic-ZrO2. We discuss various energetic contributions and surface textures. We propose that isolated noble metal atoms are supported on both steps and terraces on the surfaces. Pt, on the other hand, shows a higher probability to decorate steps and other low oxygen coordinated sites, while Pd forms larger metal aggregates on both high oxygen coordinated sites (terraces) as well as low oxygen coordinated sites (steps). Oxygen defects on the support act as nucleation sites for the metal cluster growth. We also investigate metal wetting of Pd and Pt on the {111} surface of cubic-zirconia. Our calculations predict that the wetting angles are ca. 110-130degrees for 1 and 2 mono-layers of Pd and Pt, respectively, suggesting that metal wetting decreases as the metal loading increases.

Item Type: Article
Additional information: ISI Document Delivery No.: 836NI Times Cited: 5 Cited Reference Count: 51
Uncontrolled keywords: Interface states; Zinc oxide; Growth; Catalysis; Surface defects; Palladium; Platinum; Clusters
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 08 Sep 2008 14:25
Last Modified: 07 May 2014 15:28
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