You are here: Home :: Area NEM :: Chemistry :: Physical chemistry

J. Greeley, J. Rossmeisl, A. Hellmann, J. K. Norskov

Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction

Keywords: Density functional theory, Oxygen Reduction Reaction, Structure Sensitivity, Nanoparticles, Size effect

A simple, first principles-based model of the oxygen reduction reaction (ORR) is used to determine ORR kinetics on the (111), (100), and (211) facets of eleven transition metals (Au, Ag, Pt, Pd, Ir, Cu, Rh, Ni, Ru, Co, Fe). For most metals, the unreconstructed (100) facets are found to have an activity comparable to, or slightly higher than, the (111) facets. In contrast, (211) steps are found to be significantly less active than the terraces, with the exception of the most noble metals. These results are combined with simple models of the geometries of catalytic nanoparticles to estimate the average ORR activity of Pt and Au nanoparticles of various sizes. On Pt, a modest decrease in the activity with decreasing particle size is predicted, while for Au, the opposite trend is found.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 221, 09/2007
Pages: 1209 - 1220

Show full article (external site)

Show all available items of this journal

 

Area NEM