Journal of Physical Chemistry, Vol.97, No.51, 13803-13806, 1993
Free-Energy Profiles for Li+ and I- Ions Approaching the Pt(100) Surface - A Molecular-Dynamics Study
We calculated the potential of mean force profiles for Li+,and I- ions approaching the noncharged Pt(100) surface and solvated in water. These profiles show that while for I- the traditional picture placing the anion in contact with the metal surface is justified, for Li+ the traditional picture presenting the cation separated from the metal surface by layers of water is not correct.
Keywords:EFFECTIVE PAIR POTENTIALS;WATER PLATINUM INTERFACE;COMPUTER-SIMULATION;METAL WALLS;ADSORPTION;TEMPERATURE;PT(111);NA+