Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Create widget for providing thermo for adsorbates #49

Open
cfgoldsmith opened this issue Nov 17, 2018 · 0 comments
Open

Create widget for providing thermo for adsorbates #49

cfgoldsmith opened this issue Nov 17, 2018 · 0 comments

Comments

@cfgoldsmith
Copy link
Owner

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant