Hello, I'm interested in surface reaction mechanism.
So I read some papers about this.
There are two types of papers.
1.DFT calculation(VASP) using NEB method
2.Chemkin mechanism calculation
I know DFT a little bit. DFT calculation is based on Density functional theory, So it calculate Energy depending on electron density.
But I don't know about chemkin. I just find that this tool calculate activation energy and other constants based on thermodynamics.
When I calculate activation energy using two programs, What is the difference? Accuracy??