Structure of the water/platinum interface--a first principles simulation under bias potential |
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Authors: | Otani Minoru Hamada Ikutaro Sugino Osamu Morikawa Yoshitada Okamoto Yasuharu Ikeshoji Tamio |
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Institution: | National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, 305-8568, Japan. |
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Abstract: | 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. |
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