Theoretical study on property of aqueous solution and electrochemical process at nano-space

基于各种分子模拟方法，研究了电解质水溶液在固液界面的结构和动力学。从微观上对界面体系的典型时空尺度、氢键网络中离子物种的行为以及双电层结构的起源等问题进行了探讨。考虑电极电位的影响，定量评价了“酸溶液/铂电极”界面上的析氢过程。建立了处理光激发或外加电场引起的电子跨界面转移过程的理论框架。

Structure and dynamics of aqueous electrolyte solution at the solid-liquid interface was investigated based on various molecular simulation methods. Microscopic understanding on typical space and time scale of interfacial systems, behavior of ionic species in a hydrogen-bond network and the origin of electric double layer structure were given. Hydrogen evolution processes at an “acid solution / Pt electrode" interface were quantitatively evaluated taking account of the effect of electrode potential. Theoretical frameworks to treat the electron transfer process across the interface induced by photo excitation or applied electric field were developed.