The dissociation of H2 on the Ni(100) surface

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Abstract
The dissociation of H2 on the (100) surface of Ni is investigated using a cluster model. The mechanism for dissociation of H2 directly above a Ni atom has little to no barrier and involves the Ni 3d electrons; elimination of the Ni 3d interaction with the H2 increases the barrier to more than 50 kcal/mol. The dissociation at the bridge site, treated without the Ni 3d interaction, leads to a barrier of about 30 kcal/mol, leading to the conclusion that the dissociation of H2 at any site on a Ni(100) surface requires strong 3d participation. The results are quantitatively different if the Ni 4p orbitals are not included. The effects of cluster size on the results are also discussed.

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