Monte Carlo Simulation Study on the Strucuture and Reaction at Metal-Electrolyte Interface

概要

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lV[onte Carlo sinaulation calctrl?ttions were unade ['or investigating the structure and the unech-anism of the electron transfer re;rctiorts at the naetttl-electrolyte interfatce. All the particles areasstrraaed to be spherical with the same radii arnd the ztnetal xvas treated as a source of' the mirrorimage force. We obtained a resvrlt that unany electrolyte Not?s are directly adsorbed to the metalsurface in the presence and absence of the external field, indicating that the structture of' theinterface is non-unifortn and a strong alternating local field is produced. Free energy strrfacesfor the electron transfer reaction are c?rlctr1ated trsing the sirntul?rtion data. We fotnnd tlaat thedistance fluctuation of a reactant ['rom the metal surface unakes significant contribution to thefree energy surfaces as well as the orientational ?tnd positional fltrctuations of' solvent and elec-trolyte ions do, and that the distribution of' these flucttrations deviate greatly f'rom the Gaussian,bringing about large noualinear response efl'ects in the relation between the activation free energyand energy gap of the reaction.
社団法人日本物理学会の論文
1997-06-15