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cfgoldsmith / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Dissociative adsorption family doesn't do molecular oxygen [O][O] #47

Open rwest opened 5 years ago

rwest commented 5 years ago

Because O2 is Oj-Oj (bi-radical) it doesn't react according to the family, and if not included in a reactionLibrary, it'll not happen.

We think probably it should be in a reactionLibrary, as a special case, but we'd need to figure out a way to make the rate work across a range of different metal surfaces.

rwest commented 5 years ago

@ehermes points out that perhaps more rigorous is to represent it as a vdW physisorption followed by a dissociation.

However, for now, getting it to react somehow is more important. There exist parameters for the one-step dissociative adsorption.

ehermes commented 5 years ago

For catalysts like Pt, adsorption of molecular O2 is not physisorption -- there is a chemical bond there.