UT theoretical chemistry code forum

Dear Sir,
I want to study the effect of net charge on the dissociation process on the surface.
I plan to add additional charge to or remove charge from the surface, and calculate the transition barrier with net charge.
Is it reasonable to do so?
Thanks!

Yes.

One suggestion: it would be good to check where the excess or reduction in charge comes from. DFT tends to delocalize charge, and if the change in charge is not localized, it can be cancelled by the uniform background screening charge that is needed to maintain overall neutrality in the supercell.

Thanks!