Alkali-promotion of N2 dissociation over Ru(0001)

Alkali-promotion of N2 dissociation over Ru(0001)
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by J. J. Mortensen, B. Hammer, and J. K. Nørskov.

Phys. Rev. Lett. **80**, 4333 (1998).

Abstract
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Using self-consistent density functional calculations we show that
adsorbed Na and Cs lower the barrier for dissociation of N2 on Ru(0001).
Since N2 dissociation is a crucial step in the ammonia synthesis
reaction we explain in this way the experimental observation that alkali
metals promote the ammonia synthesis reaction over Ru catalysts. We also
show that the origin of this effect is predominantly a direct
electrostatic attraction between the adsorbed alkali atoms and the
dissociating molecule.