Water structures on a Pt(111) electrode from molecular dynamic simulations for a variety of electrochemical conditions
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 correspond...
Saved in:
| Published in | Physical chemistry chemical physics : PCCP Vol. 22; no. 19; pp. 1431 - 1437 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
20.05.2020
|
| Online Access | Get full text |
Cover
Loading…
| Summary: | 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.
Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by
ab initio
molecular dynamics simulations. |
|---|---|
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/c9cp06584a |