[QE-users] activation barrier for protonation coming out to be zero

[Antoine Jay]

Dear Naval,

You sould look at the output movie created by the NEB (coordinates.axsf).
Does it looks like it is the correct chemical reaction?
Is you simulation cell big enough to ensure that the H position is sufficiently far away from the CO2 molecule to not interact with it and to have 0 forces?
You should probably add some intermediate images and force a climbing image (CI_scheme= 'auto')

Regards,

Le Vendredi, Janvier 13, 2023 05:40 CET, naval singh via users <users at lists.quantum-espresso.org> a écrit:
  Dear all ,i am trying to protonate hydrogen on the adsorbed co2 and to form cooh and ocho and computing energy barrier for protonation using neb calculation but the  barrier is turning out to be 0 ev but as we all know activation barrier cant be zero do suggest some solutionthanks in advance 


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Antoine Jay                                       LAAS-CNRS
ajay at laas.fr                       7, Avenue du Colonel Roche                         
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Equipe M^3               Modélisation Multi-niveaux des Matériaux  
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