Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer

Details Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer

1996-03-18

arxiv.org/abs/mtrl-th/9603008v1

Physics

Condensed Matter

Materials Science

RevTeX, 14 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.76.3380

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.

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