Functionalization of CeO2(1 1 1) by Deposition of Small Ni Clusters: Effects on CO2 Adsorption and O Vacancy Formation. Issue 4 (23rd January 2015)

• Record Type: Journal Article
• Authors: Hahn, Konstanze R.; Seitsonen, Ari P.; Iannuzzi, Marcella; Hutter, Jürg
• Is Part Of: ChemCatChem. Volume 7:Issue 4(2015:Feb.)
• Page Start: 625
• Page End: 634
• Publication Date: 2015-01-23
• Subjects: Catalysis -- Periodicals; 541.39505
• DOI: 10.1002/cctc.201402906
• Languages: English
• ISSNs: 1867-3880

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>In this study we have used density functional theory calculations to investigate the stability, structure and catalytic properties of Ni clusters supported on CeO₂. We have found Ni clusters to be stabilized with increasing cluster size up to ten atoms both as isolated clusters and adsorbed on CeO₂(1 1 1). Analysis of the structural properties showed an opening of the Ni particles when deposited on CeO₂(1 1 1) indicating facilitated accessibility for reacting molecules. The reactivity of the functionalized surface has been examined on the example of CO₂ adsorption and activation and compared to the one on pristine CeO₂(1 1 1) and isolated Ni clusters. Furthermore, the effect of Ni cluster deposition on the formation and characteristics of surface and subsurface oxygen vacancies in CeO₂ has been investigated. The oxygen vacancy position is found to significantly affect the stability and electronic structure of the Ni/CeO₂ system.</p> </abstract>