Activation of Al2O3 by a Long-Ranged Chemical Bond Mechanism
Abstract
On the basis of density functional theory calculations, a novel bond mechanism with chemical strength but of long-ranged character is proposed. As compared to adsorption on a sole oxide or metal, the mechanism is found to enhance the bond strength between an adsorbate and an oxide in contact with a metal. As a model system, NO2 adsorption on α-Al2O3(0001) either in contact with Ag(111) or small Agn clusters is used. The observed phenomenon rests on charge transfer and modification of the oxide-metal interface. The mechanism is general in nature and the implication for heterogeneous catalysis is discussed.
- Publication:
-
Physical Review Letters
- Pub Date:
- March 2008
- DOI:
- 10.1103/PhysRevLett.100.116801
- Bibcode:
- 2008PhRvL.100k6801H
- Keywords:
-
- 73.22.-f;
- 71.15.Mb;
- 73.30.+y;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals;
- Density functional theory local density approximation gradient and other corrections;
- Surface double layers Schottky barriers and work functions