Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 19, Pages 10431-10437Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp06584a
Keywords
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Funding
- German Research Foundation (DFG) [GR 1503/39-1, INST 40/467-1 FUGG]
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A structural analysis of solvating water layers on a Pt(111) electrode has been performed based on extensive ab initio molecular dynamics simulations. We have emulated different electrochemical conditions by varying the concentration of hydrogen ions in the water layers, which effectively corresponds to a variation in the electrode potential. We present a detailed analysis of the arrangement and orientation of the water molecules and also address their mobility in the solvation layer.
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