I'm trying to learn molecular classical DFT to model the adsorption of gases, particularly cryogenic hydrogen, in carbonaceous microporous solids. I'm totally new to this, just starting my thesis.
Do you think classical DFT is applicable for low temperature hydrogen? I originally thought about cryogenic hydrogen so about 30-70 K. But now that seems difficult.
Basically what I'm trying to simulate is hydrogen adsorption in carbonaceous solids, ideally at cryogenic temperatures. Since I'm just starting my Chemical Engineering Thesis I'm trying to do a basic approach via DFT (because that's what I've mostly seen in papers) and then add corrections , like I said I don't know about all the different theories that can be used for this. For example, this is the paper that I'm currently trying to follow, but sadly they only simulate CO2 and CH4 in fairly normal conditions, hence my question.
Do you have any recommendations on how to approach this?
I'm adamant on using DFT because my guiding professor knows quite a bit about it and I hope he can guide my through this theory.