Structure of the water/platinum interface--a first principles simulation under bias potential.
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.
Otani
Minoru
M
National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, 305-8568, Japan.
Hamada
Ikutaro
I
Sugino
Osamu
O
Morikawa
Yoshitada
Y
Okamoto
Yasuharu
Y
Ikeshoji
Tamio
T
D002384:Catalysis; D003198:Computer Simulation; D004563:Electrochemistry; D004566:Electrodes; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D009861:Onium Compounds / Q000737:chemistry; D010984:Platinum / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
D009861:Onium Compounds; D014867:Water; D010984:Platinum; C027727:hydronium ion