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Structure of gold atoms on stoichiometric and defective ceria surfaces Changjun Zhang,1
 

Summary: Structure of gold atoms on stoichiometric and defective ceria surfaces
Changjun Zhang,1
Angelos Michaelides,2
David A. King,1
and Stephen J. Jenkins1,a
1
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
2
London Centre for Nanotechnology and Department of Chemistry, Materials Simulation Laboratory,
University College London, London WC1H 0AH, United Kingdom
Received 25 May 2008; accepted 7 October 2008; published online 21 November 2008
Within the framework of the GGA+U implementation of density functional theory, we investigate
atomistic and electronic structures of Au adsorbed on the stoichiometric and the defective
CeO2 111 surfaces, in the latter of which either O or Ce vacancies are presented. We show that on
the stoichiometric surface, the most stable adsorption site of Au is not on the top of the outermost
O atoms, as previously suggested, but on a bridgelike site in which the Au directly binds to two O
atoms. We suggest that on both sites, the original empty Ce 4f states near the Fermi level facilitate
the oxidation of the Au; the preference of the Au for being on the bridgelike site is due to the larger
O 2p-d Au mixing, accompanied by more significant electron redistributions. On the reduced
surface with O vacancies, the most stable adsorption site of Au is near the vacancy position. Unlike

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry