The electronic structure calculation spontaneously separates an electron from the extra hydrogen in the water layer to form a double layer capacitor.
Absolute standard hydrogen electrode potential (ASHEP) from the calculated work function
Standard hydrogen electrode and potential of zero charge in density functional calculations
Adjust # of hydrogen atoms
Modeling the electrified solid-liquid interface
Capacitor model
Electrochemical Barriers Made Simple
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
The surface charging method
Constant electrode potential (CEP) model
a self-consistent procedure in which the number of electrons in the unit cell is altered and allowed to be fractional so that the Fermi level, EF, matches the electrode potential. In other words, iterative DFT calculations with varying number of electrons are carried out in electrolyte media.
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2
Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
reference
Barriers of Electrochemical CO2 Reduction on Transition Metals