By definition, the surface energy of a thin film or a slab model was defined as: where N is the number of atom in the thin film and E_{bulk} correspond to the average energy of the atom in it's bulk phase. I should expect that the surface energy of the slab converge to certain value when I keep ...

I have the following question: I am currently studying the electrocatalytic CO2RR on Cu materials using periodic DFT calculations and I am using the CHE model to describe the proton electron transfer reactions, as follows: CO2++e- + H+ → COOH DG= G(COOH*)-G()-G(CO2)-G(e-+ H+)=G(COOH)-G()-G(CO2)-1...