Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer
- 29 April 1996
- journal article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 76 (18) , 3380-3383
- https://doi.org/10.1103/physrevlett.76.3380
Abstract
The modification of the potential-energy surface (PES) of H_2 dissociation over Pd(100) as induced by the presence of a (2x2) S adlayer is investigated by density-functional theory and the linear augmented plane wave method. It is shown that the poisoning effect of S originates from the formation of energy barriers hindering the dissociation of H_2. The barriers are in the entrance channel of the PES and their magnitude strongly depends on the lateral distance of the H_2 molecule from the S adatoms.Comment: RevTeX, 14 pages, 3 figureKeywords
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