XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Computational study of structure, vibrational property and electrochemical reaction on a biased metal-water interface
Minoru OTANI
Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology
Improvement of the catalytic activity and durability of an electrode is a key issue for realizing future high-efficiency fuel cell. A computer simulation is one of the important tools for this issue. We have developed a new calculation technique [1] to simulate a metal-water interface in an electrochemical environment [2-3]. In this talk, we describe the detail of the method and show some recent simulation results. The simulated system is composed of water and platinum (Pt). By applying a negative and positive bias to the interface, we observe variation of the surface structure and vibrational frequency shift of the OH stretching mode of water molecules. Spontaneous electrochemical reactions are simulated within our model.

[1] M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006).
[2] O. Sugino, et al., Surf. Sci. 601, 5237 (2007); M. Otani, et al., J. Phys. Soc. Jpn. 77, 024802 (2008); M. Otani, et al., Phys. Chem. Chem. Phys. 10, 3609 (2008).
[3] T. Ikeshoji, M. Otani, I. Hamada, and Y. Okamoto, Phys. Chem. Chem. Phys. submitted.


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