Theoretical insights into the structure and reactivity of the aqueous/metal interface

A review describing recent developments in the theoretical description of molecular and atomic interactions occurring at the interface between an aqueous solution and a metal surface. The effect of solvent upon reaction kinetics and thermodynamics is the result of steric, as well as electrostatic participation. We describe theoretical developments in the description of isolated, film, cluster and condensed phase models of water molecules on metal surfaces, electron and ion transfer between adsorbed and solution particles and the metal surface, chemical transformations of water on metal surfaces, and theoretical investigations of catalytic and electrocatalytic processes at the metal/water interface.