How do I carry out TPD simulation of H2 on a C60 fullerene nanostructure surface or periodic materials on cantera/Kinetix module contained in Material studio. I will appreciate if i can be guided, as the manual/tutorial on material studio is not too helpful.
I will also, appreciate any other alternative to get this done more easily. Thank you.
So, from DFT+statistical thermodynamics you can get the activation energy for the desorption and the preexponential factor.
These can be fed into any numerical solver for the Polanyi-Wigner equation in order to create a TPD spectrum which can be compared to the experiment.
I think I should still have my Runge-Kutta Fortran script for solving the Polanyi-Wigner equation, if you have use for that, message me.
@Jurgen, thank you for your response. However, I will appreciate if you could help me with a paper or link where this approach was applied.
@Jurgen, thank you and I will appreciate if you could help me with your Runge-Kutta Fortran script.
The paper for which I wrote the script is this one:
Article Influence of Dispersion Interactions on the Thermal Desorpti...
I'll see if I find the script in my old files.
Jürgen Weippert Thank you so much for this paper. I will await the script and how to use it. Am not really experience in using Fortran but I am open to learn. thank you again
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