A computational study of H2 dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110)‡
Literature Information
Amjad B. Mohammad, Kok Hwa Lim, Konstantin M. Neyman, Notker Rösch
We studied computationally the activation of H2 on clean planar (111), (110) and stepped (221) as well as oxygen pre-covered silver surfaces using a density functional slab model approach. In line with previous data we determined clean silver to be inert towards H2 dissociation, both thermodynamically and kinetically. The reaction is endothermic by ∼40 kJ mol−1 and exhibits high activation energies of ∼125 kJ mol−1. However, oxygen on the surface, modeled by the reconstructed surface p(2 × 1)O/Ag(110) that exhibits –O–Ag–O– added rows, renders H2 dissociation clearly exothermic and kinetically feasible. The reaction was calculated to proceed in two steps: first the H–H bond is broken at an Ag–O pair with an activation barrier Ea ∼70 kJ mol−1, then the H atom bound at an Ag center migrates to a neighboring O center with Ea ∼12 kJ mol−1.
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