How to create a "Surface Kinetic File" for CHEMKIN PRO starting from a mechanism derived by Density Functional Theory?
The DFT mechanism has several elementary reactions involving molecular species and reactive sites (RS) on the surface of a cluster supported on a surface. For instance,
A(g) + RS = A-RS
A-RS = B-RS
B-RS = C-RS
C-RS = C(g) + RS
where A is a molecular species that adsorbs on RS to form a sequence of surface intermediates that lead to C which finally desorbs.
Luis,
Besides energies, you need the vibrational analysis to calculate the pre-exponentional terms in the rate constants. I did the same calculations and analysis for Fischer-Tropsch synthesis using Dmol3 results in Chemkin. You can find more details here:
https://www.sciencedirect.com/science/article/pii/S2468823117301979
Dear Alireza,
Thanks a lot for your reply and for sharing your work.
Regarding this publication, would it be possible to get a copy of the "Gas-Phase Kinetic File", the "Surface Kinetic File" and the "Thermodynamic Data File" to use them as a sample to learn how to set up those files?
Luis,
I will dig into my files to see if I can find anything for you. It was more than 3 years ago.
Dear Alireza,
Thanks a lot for the files.
Regarding those, I just have, probably, a silly question. Why in "Thermo.dat" file all the a_i coefficients for the species "*" (the reactive sites, lines 27 to 29) are zero?
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