Water structures at metal electrodes studied by ab initio molecular dynamics simulations

Axel Groß, Florian Gossenberger, Xiaohang Lin, Maryam Naderian, Sung Sakong, Tanglaw Roman

Research output: Contribution to journalArticlepeer-review

49 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)E3015-E3020
JournalJournal of the Electrochemical Society
Volume161
Issue number8
DOIs
Publication statusPublished - Jan 2014
Externally publishedYes

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