World Library  


Add to Book Shelf
Flag as Inappropriate
Email this Book

The Journal of Chemical Physics : Structure of gold atoms on stoichiometric and defective ceria surfaces

By Changjun Zhang, Angelos Michaelides, David A. King, and Stephen J. Jenkins

Click here to view

Book Id: WPLBN0002169525
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 21 November 2008

Title: The Journal of Chemical Physics : Structure of gold atoms on stoichiometric and defective ceria surfaces  
Author: Changjun Zhang, Angelos Michaelides, David A. King, and Stephen J. Jenkins
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

Citation

APA MLA Chicago

Angelos Michaelides, David A. King, And Stephen J. Jenkin, C. Z. (n.d.). The Journal of Chemical Physics : Structure of gold atoms on stoichiometric and defective ceria surfaces. Retrieved from http://hawaiilibrary.net/


Description
Description: 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 that on the stoichiometric surface, strong ionic bonding character exists between Au and Ce, as the former becomes Auδ− due to the occupation of the 6s(Au) orbitals. Upon substitution for one of the Ce atoms in the lattice, the Au possesses a much stronger positive charge than that in other cases. We find that although Au is strongly bonded when it is at the Ce vacancy site, the overall binding (i.e., with the Ce vacancy formation energy being taken into account) is weaker than that for Au adsorbed at the stoichiometric surface.

 

Click To View

Additional Books


  • Review of Scientific Instruments : Fabri... Volume Issue : December 2008 (by )
  • Chaos : Force chains in a two dimensiona... Volume Issue : December 2008 (by )
  • Journal of Applied Physics : Influence o... Volume Issue : November 2008 (by )
  • Journal of Applied Physics : Electric fi... Volume Issue : November 2008 (by )
  • Biblioteca Hispanica : Discourse in Cent... (by )
  • Journal of Applied Physics : On PbTiO3-(... Volume Issue : November 2008 (by )
  • Biblioteca Hispanica : Movement Nature (by )
  • Journal of Applied Physics : Extrusion f... Volume Issue : November 2008 (by )
  • Biblioteca Hispanica : Paintings of Natu... (by )
  • Review of Scientific Instruments : High ... Volume Issue : December 2008 (by )
  • Journal of Applied Physics : Optically d... Volume Issue : November 2008 (by )
  • The Journal of Chemical Physics : First-... Volume Issue : November 2008 (by )
Scroll Left
Scroll Right

 



Copyright © World Library Foundation. All rights reserved. eBooks from Hawaii eBook Library are sponsored by the World Library Foundation,
a 501c(4) Member's Support Non-Profit Organization, and is NOT affiliated with any governmental agency or department.