Electrocatalytic Oxygen Evolution Reaction

In the hybrid scheme, we consider the first layer of water explicitly, employing 27 H2O molecules, and the rest of solvent is considered implicitly. Using this approach, we determine the potential of the surface with different coverages. The work function can be extracted from the energy of Fermi level (E!"#$%) and electrostatic potential as Φ = E!"# − E!"#$%. We determine voltage as: V!!" = Φ− 4.44, where -4.44 eV is the chemical potential of the standard hydrogen electrode. By changing the charge at the interface, we can decrease/increase the voltage by adding/subtracting electrons respectively.