Water structures at metal electrodes studied by ab initio molecular dynamics simulations
نویسندگان
چکیده
The structure of water on metal electrodes is addressed based on first-principles calculations. Special emphasis is paid 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 iceor 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.
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