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??

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