Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer
Steffen Wilke, Matthias Scheffler
Abstract
The modification of the potential-energy surface (PES) of H2 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 H2. The barriers are in the entrance channel of the PES and their magnitude strongly depends on the lateral distance of the H2 molecule from the S adatoms.
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