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The modification of the potential-energy surface (PES) of H₂ dissociation over Pd(100) as induced by the presence of a (2 ×{} 2) 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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Wilke et al. (1996) studied this question.
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