Calculation of reaction rate

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Calculation of reaction rate

Postby ornis » Tue Jan 24, 2017 3:25 am

Dear Expertise

I am trying to calculate the reaction rate, for example Li+ ion deposition or dissolution rate from Li metal surface to liquid electrolyte using CI-NEB method in VASP. I need to confirm my steps which are as folloes

1. Optimizing the initial and final geometry.

2. Determining and optimizing the intermediate images for transition state search using the CI-NEB method.

3. Determining the imaginary frequency (single) of the optimized intermediate images to confirm the transition state.

4. Determining the rate constant from the free energy difference between the transition state and initial state using Erying equation ( k = (kBoltz*T/h)exp(-DeltaGdagger/RT)).

Now, I want to know

1. Are my steps are okay?

2. When I am calculating the imaginary frequency should I calculate it for each of the intermediate images or only for the one with highest energy?

3. And for calculating the frequency my usual settings of INCAR are IBRION = 5; NEFREE= 2; POTIM= 0.02 etc. Are they ok?

Any help would be appreciated. Thank you.
ornis
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