Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9594493 | Surface Science | 2005 | 13 Pages |
Abstract
We present gradient corrected density functional theory investigations of the adsorption of sulfur on the Pd(1 1 1) surface for a wide range of coverages up to a monolayer (ML). Adsorption of atomic S on the fcc hollow sites is the most energetically favorable at low and medium coverages (⩽0.50 ML). Our studies suggest that at low coverages, island formation with a (â3 Ã â3) structure will occur in agreement with experimental observations. At S coverages above 0.50 ML, we find a tendency to form S-S bonds on the surface. Electronic density of states plots indicate that as S coverage increases, a weakening of the S-Pd interactions occurs which is compensated by enhancement of the S-S interactions.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dominic R. Alfonso,