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First-principles simulation of electrochemical reactions at solid-liquid interface

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It is known that the chemical reaction at the solid-liquid interface to which a voltage is applied, that is, the electrochemical interface has a significant influence on the durability and performance of the secondary battery and the fuel cell. For example, in a secondary battery, the electrode-electrolyte interface determines the durability of the battery, and in a fuel cell, the catalytic activity at the interface determines its performance. We are conducting research aiming at improving the performance of those electrochemical devices and presenting design guidelines by clarifying the microscopic process of chemical reaction at the electrochemical interface using first principles simulation[1-3]. In the seminar, I will introduce the simulation technique developed by us and present recent simulation results for the cyclic voltammogram of oxygen evolution reaction (OER) and oxygen reduction reaction (ORR)[4]. If time permits, I will present more recent progress of simulation technique for the solid-liquid interface [5] and discuss prospects for simulation on not only the electrochemical interface but also ion-exchange membrane.

References [1] M. Otani and O. Sugino, Phys. Rev. B 73 , 115407 (2006). [2] M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji, J. Phys. Soc. Jpn. 77, 024802 (2008). [3] N. Bonnet, T. Morishita, O. Sugino, and M. Otani, Phys. Rev. Lett. 109, 266101 (2012). [4] T. Ikeshoji and M. Otani, Phys. Chem. Chem. Phys. DOI : 10.1039/C6CP08466D [5] S. Nishihara and M. Otani, in preparation.

This talk is part of the Theory - Chemistry Research Interest Group series.

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