Eur. Phys. J. B 77, 373-380 (2010)
https://doi.org/10.1140/epjb/e2010-00295-x

The main factors influencing the O vacancy formation on the Ir doped ceria surface: A DFT+U study

¹ College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China
² The Ångstrom Laboratory, Materials Chemistry, Uppsala University, Box 538, 751221 Uppsala, Sweden

Corresponding authors: ^a This email address is being protected from spambots. You need JavaScript enabled to view it. - ^b This email address is being protected from spambots. You need JavaScript enabled to view it.

Received: 25 September 2009
Revised: 19 August 2010
Published online: 1 October 2010

Abstract

The effects of Ir doping on the oxygen vacancy formation energy have been investigated using the DFT+U method, i.e., first-principles density functional theory calculations with the inclusion of the on-site Coulomb interaction. The main factors influencing the reducibility of Ir-doped ceria are studied carefully. It is found that, although the Ir doping induces gap states (MIGS) as do other noble metals (Pd, Pt, Rh), the structural relaxation (instead of the electronic structure relaxation) is the main factor responsible for the decrease of the oxygen vacancy formation energy, i.e., the Ir doping makes structural distortions much more exothermic for the reduced ceria.