[QE-users] Adsorption energy between charged slab + anion

[Nam Tran]

Dear QE users,

I would like to calculate the adsorption energy of a negative anion NO3- with a positive slab (The total system is neutral). I cannot use the convention formula Eds = E(slab+anion) - E(slab) - E(anion) because of the charge compensation when calculating the energy of charged slab and charge adsorbate.

As the total system (slab+anion) is neutral, I wonder if it is possible to just move the molecule far away from the slab (make sure that vacuum in z-direction is large enough), and calculate the energy difference i.e., one of them the molecule is far away from the surface and in the other one the molecule adsorbed on the surface.


Best regards
Nam

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