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I like the RMG web interface to provide thermo for a species, given the ChemGraph. It would be good to provide something similar for adsorbates.
Desired Solution
The user provides a ChemGraph of the adsorbate and then either (i) the metal, or (ii) the binding energy of the adatom (for linear scaling relations).
Justification
Some folks may still want to build microkinetic mechanisms by hand. That's fine. We could/should at least make it easy for them to get adsorbate thermo, so that they don't do something silly like explicit fwd/rev reactions that violate thermodynamic consistency.
The text was updated successfully, but these errors were encountered:
Motivation
I like the RMG web interface to provide thermo for a species, given the ChemGraph. It would be good to provide something similar for adsorbates.
Desired Solution
The user provides a ChemGraph of the adsorbate and then either (i) the metal, or (ii) the binding energy of the adatom (for linear scaling relations).
Justification
Some folks may still want to build microkinetic mechanisms by hand. That's fine. We could/should at least make it easy for them to get adsorbate thermo, so that they don't do something silly like explicit fwd/rev reactions that violate thermodynamic consistency.
The text was updated successfully, but these errors were encountered: