Theoretical Chemistry Accounts

, Volume 123, Issue 1–2, pp 119–126

Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles

  • Alberto Roldán
  • Josep Manel Ricart
  • Francesc Illas
Regular Article

DOI: 10.1007/s00214-009-0540-1

Cite this article as:
Roldán, A., Ricart, J.M. & Illas, F. Theor Chem Acc (2009) 123: 119. doi:10.1007/s00214-009-0540-1

Abstract

The effect of the exchange–correlation functional on the molecular mechanism of dioxygen dissociation by Au nanoparticles is investigated using three Au nanoparticles of increasing size (Au25, Au38 and Au79) and various exchange–correlation functionals (local density approach, PW91, PBE and RevPBE. The effect of the exchange–correlation functional on the calculated adsorption energies is quite large and systematic whereas the effect on the calculated energy barriers is much smaller. Implications for the molecular mechanism of O2 dissociation, involving a competition between desorption and dissociation, are analyzed and discussed in detail.

Graphical Abstract

Keywords

Nanogold Nanocatalysis DFT O2 dissociation 

Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Alberto Roldán
    • 1
    • 2
  • Josep Manel Ricart
    • 2
  • Francesc Illas
    • 1
  1. 1.Departament de Química Física i Institut de Química Teòrica i Computacional (IQTCUB)Universitat de BarcelonaBarcelonaSpain
  2. 2.Departament de Química Física i InorgànicaUniversitat Rovira i VirgiliTarragonaSpain

Personalised recommendations