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Electronic factors determining the reactivity of metal surfaces

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Electronic factors determining the reactivity of metal surfaces

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by B. Hammer and J. K. NÃ¸rskov

published in Surface Science 343, 211 (1995).

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Abstract

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Based on density functional theory calculations of H2 dissociation on
Al(111), Cu(111), Pt(111) and Cu3Pt(111) we present a consistent picture
of some key physical properties determining the reactivity of metal and
alloy surfaces. The four metal surfaces are chosen to represent metals
with no d-bands, with filled d-bands and with d-states at the Fermi
level. We show that electronic states in the entire valence band of the
metal surface are responsible for the reactivity, which consequently
cannot be understood solely in terms of the density of states at the
Fermi level nor in terms of the empty d-states above it. Rather we
suggest that trends in reactivities can be understood in terms of the
hybridization energy between the bonding and anti-bonding adsorbate
states and the metal d-bands (when present), and we demonstrate that a
simple frozen potential based estimate of the hybridization energy
correlates well with the calculated variation of the barrier height for
the different metal surfaces.

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