Tutorial for Catalysis tool

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The Catalysis tool is about finding the energy barrier for a reaction.This reaction can be the dissociation of a molecule into two parts or the dragging of an atom or a molecule on a surface.

In other words, it is about quantum optimization of non-equilibrium states.

Dissociation / recombination of O2 in vacuum

1.2 Å4.8 Å

8 eV

O2 (g) = 1.207 Å Optimized here: 1.236 Å

mSG= Cm

1.2 Å2.7 Å

Dissociation / recombination of O2 on Pt(111)

~ 1 eV

The barrier to the dissociation/recombination of O2, which is ~ 8eV in vacuum

reduces to ~1 eV for this dissociation path on Pt.

End of Catalysis tool tutorial