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Dissociative adsorption family doesn't do molecular oxygen [O][O] #47

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rwest opened this issue Oct 29, 2018 · 2 comments
Open

Dissociative adsorption family doesn't do molecular oxygen [O][O] #47

rwest opened this issue Oct 29, 2018 · 2 comments

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@rwest
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rwest commented Oct 29, 2018

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
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rwest commented Dec 3, 2018

@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
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ehermes commented Dec 5, 2018

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

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