Structure of the water/platinum interface--a first principles simulation under bias potential

Phys Chem Chem Phys. 2008 Jul 7;10(25):3609-12. doi: 10.1039/b803541e. Epub 2008 May 23.


Ab initio molecular dynamics simulations have been performed on the water/Pt interface. When the surface is neutral, water is found to form a contact layer directing its O atom toward the surface, i.e., O-down configuration. When the surface is negatively biased, the contact layer shows a significant structural change. The O-down configuration is converted mostly to the H-down configuration. As the surface is biased more strongly, we find that a hydrophobic double layer is formed in the contact layer.

MeSH terms

  • Catalysis
  • Computer Simulation*
  • Electrochemistry
  • Electrodes
  • Hydrogen Bonding
  • Hydrogen-Ion Concentration
  • Hydrophobic and Hydrophilic Interactions
  • Models, Molecular*
  • Onium Compounds / chemistry
  • Platinum / chemistry*
  • Static Electricity
  • Surface Properties
  • Water / chemistry*


  • Onium Compounds
  • Water
  • Platinum
  • hydronium ion