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Functionalization of CeO2(1 1 1) by deposition of small Ni clusters: effects on CO2Adsorption and O vacancy formation


Hahn, Konstanze R; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Jürg (2015). Functionalization of CeO2(1 1 1) by deposition of small Ni clusters: effects on CO2Adsorption and O vacancy formation. ChemCatChem, 7(4):625-634.

Abstract

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.

Abstract

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:ab initio calculations;ceria;heterogeneous catalysis;nickel;supported catalysts
Language:English
Date:2015
Deposited On:21 Dec 2015 14:01
Last Modified:05 Apr 2016 19:31
Publisher:Wiley-Blackwell Publishing, Inc.
ISSN:1867-3880
Publisher DOI:https://doi.org/10.1002/cctc.201402906

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