Abstract
The coverage dependence of the dissociative adsorption reaction at a precovered Ru(0001) surface is investigated by means of density functional theory calculations. The energy barrier for dissociation increases with the or precoverage and, to a lesser extent, with the precoverage. The stability of the reaction products, decreases monotonically with the precoverage. The coverage dependent -band center in energy, at the reaction site, is shown to control the energy barrier and reaction energy. The results are thereby explained in terms of a substrate mediated interaction between the dissociating and the adsorbates.
- Received 4 September 2000
DOI:https://doi.org/10.1103/PhysRevB.63.205423
©2001 American Physical Society