SUNCAT-Center/catmap

How to calculate an integral_formation_energy?

KS-spec opened this issue · 4 comments

KS-spec commented

Dear all,

Could you tell me how to calculate an integral_formation energy?
There is a colomn of integral_formation_enegy in a txt file of tutorial of second-order-interactions. I found an equation to get the energy(J. Am. Chem. Soc. 2016, 138, 11, 3705–3714), however I can't understand how to get some parameters in the equation. Is it possible to calculate with CATMAP?

thanks in advance

ajmedford commented

This refers to the integral heat of adsorption, which can be computed using DFT. The formula you refer to is the model used to model the integral formation energy as a continuous function of coverage, and assumes that the energy has been calculated with DFT at multiple coverages (then the parameters of the equation are fitted to the DFT results).

I do not remember the formula for calculating integral heat of adsorption off the top of my head, and don't want to make a mistake, so it is better if you can find it in the literature. Once calculated, it is possible to fit the equations using CatMAP, though I will warn that any model involving coverage dependence can be very challenging to parameterize or converge, so proceed with caution.

KS-spec commented

Thank you very much for your reply.

If it's possible, I would appreciate it if you could please tell me the literature with calculating integral heat of adsorption or the theoretical background of it.

ajmedford commented

You can find the formula at the bottom of page 14 of this paper: https://chemrxiv.org/engage/chemrxiv/article-details/60c74928337d6cba2fe276ab.

You may also wish to consult a textbook for a more conceptual explanation. I believe this is covered in Ch. 7 of "Concepts of Modern Catalysis and Kinetics" by Chorkendorff and Niemantsverdriet.

KS-spec commented

Thank you very much for your kind reply.
I’ll try to calculate it.