0013-4651/2014/161(8)/E3015/6/$31.00 © The Electrochemical Society JES FOCUS ISSUE ON MATHEMATICAL MODELING OF ELECTROCHEMICAL SYSTEMS AT MULTIPLE SCALES Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations

The structure of water on metal electrodes is addressed based on first-principles calculations. Special emphasis is placed on the competition between water-metal and water-water interaction as the structure determining factors. Thus the question will be discussed whether water at metal surfaces is ice- or rather liquid-like. The proper description of liquid phases requires to perform thermal averages. This has been done by combining first-principles electronic structure calculations with molecular dynamics simulations. After reviewing recent studies about water on flat, stepped and pre-covered metal electrodes, some new results will be presented