期刊
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
卷 161, 期 8, 页码 E3015-E3020出版社
ELECTROCHEMICAL SOC INC
DOI: 10.1149/2.003408jes
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资金
- German Science Foundation (DFG) through the research unit FOR 1376 [GR 1503/21-1]
- Baden-Wurttemberg Foundation within the Network of Excellence Functional Nanostructures
- German Ministry of Education and Science (BMBF)
- John von Neumann Institute for Computing in Julich [hmu06]
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. (C) 2014 The Electrochemical Society. All rights reserved.
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