Published in

American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 5(110), p. 2256-2262, 2006

DOI: 10.1021/jp055624b

Links

Tools

Export citation

Search in Google Scholar

Reduction of NO2on Ceria Surfaces

Journal article published in 2006 by Michael Nolan ORCID, Stephen C. Parker, Graeme W. Watson
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Cerium dioxide, CeO2, plays an important role in catalysis, due to its ability to store and release oxygen depending on the conditions present in the catalyst environment. To understand the role of ceria in catalytic reactions, we need to study the details of the interaction of ceria surfaces with environmentally sensitive molecules. In this work, we examine the adsorption of the NO2 molecule onto defective (reduced) surfaces of ceria using density functional theory with a correction for on-site Coulomb interactions (DFT+U), which allows for a consistent description of pure and reduced ceria. The interaction of NO2 with defective (111), (110), and (100) surfaces gives an adsorbate-surface structure in which the bond lengths around one Ce(III) ion from the reduced surface shorten, while one N-O bond lengthens. Analysis of the electronic structure and spin density distributions demonstrates that one Ce(III) has been reoxidized to Ce(IV), with the formation of adsorbed NO2-. Finally, we discuss the energetics of the interaction of NO2 with ceria.