Tutorial for Catalysis tool (1) Select (2) Depress.

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Tutorial for Finite in vacuum tool

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Presentation transcript:

Tutorial for Catalysis tool (1) Select (2) Depress

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 O 2 in vacuum 1.2 Å 4.8 Å 8 eV O 2 (g) = Å Optimized here: Å

m SG= Cm 1.2 Å 2.7 Å Dissociation / recombination of O 2 on Pt(111)

~ 1 eV The barrier to the dissociation/recombination of O 2, which is ~ 8eV in vacuum reduces to ~1 eV for this dissociation path on Pt.

End of Catalysis tool tutorial