Hi everyone
In the various articles, they investigated the adsorption mechanism with different analyses such as FTIR, XPS, DFT, and SEM. Are there a special pattern? Are you have information about DFT?
The choice of method is always related to the information you want to gather.
Jürgen Weippert Do you have references for more information on the calculation of DFT?
On what level do you need info? Do you have any previous education on quantum chemistry?
If not, then Jensen's "Introduction to computational chemistry" followed by Burke's "ABC of DFT" would be good starters.
If it's about actual calculations, many program packages have tutorials as pdf or youtube videos. For that, you need to know which software you want to use and, as already posted above, if someone in your institute already has expertise with one, it's probably best to join.
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