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

naval singh navalsingh133 at yahoo.com
Fri Jan 13 05:40:45 CET 2023


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 solution 
thanks in advance  
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