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Comparative study of single-atom gold and iridium on CeO2{111}.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Owen, Cameron J 
Jenkins, Stephen J 

Abstract

Oxide-supported single-atom catalysts have shown promise for a variety of heterogeneous processes. In addition to their inherent activity and selectivity, these materials come at much lower financial cost, avoiding the use of full-bodied precious-metal catalysts, but at the conceptual expense that more complex structural and electronic considerations need to be understood if we are to exploit their full potential. Here, we focus on the adsorption of single-atom iridium at both stoichiometric and defective CeO2{111} surfaces, by means of first-principles density functional theory. Reference calculations for the adsorption of single-atom gold, on the same set of substrates, provide a valuable set of benchmarks against which to interpret our iridium results.

Description

Keywords

3402 Inorganic Chemistry, 34 Chemical Sciences

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

154

Publisher

AIP Publishing

Rights

All rights reserved
Sponsorship
Winston Churchill Foundation of the United States