Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians

The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by application electrode potential. Recently, theoretical methods computational approaches within grand canonical ensemble (GCE) have enabled explicitly include potential in first principles calculations. In this review, recent advances future promises GCE density functional theory rate are discussed. Particular focus devoted considering how either themselves or combined with model Hamiltonians can be used address intricate phenomena such as solvent/electrolyte effects nuclear quantum provide a detailed understanding electrochemical reactions interfaces.