“电极/聚电解质”界面的分子模拟研究

项目名称： “电极/聚电解质”界面的分子模拟研究

项目编号： No.21303123

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 陈晨

作者单位： 武汉大学

项目金额： 25万元

中文摘要： 不同于传统"电极/溶液"界面，"电极/聚电解质"界面是现代电化学亟待开垦的研究领域，其静态与动态微观结构、物质与离子输运特征以及双电层极化行为等基础物理化学规律尚未被充分认识。对"电极/聚电解质"界面的研究目前缺乏十分有效的实验手段，近年来逐渐发展成熟的分子模拟方法是获取其原子尺度图像并描绘其动态特征的强有力工具。本项目拟建立一套完整的"电极/聚电解质"界面分子模拟研究方法，较系统地阐述"电极/聚电解质"界面的物理化学特性。研究将从2个层次开展：在模型研究层次上，将平面电极和多孔电极分别抽象为周期性平面与毛细管2种模型表面，通过调控聚电解质结构、界面电场、表面润湿性、聚合物含水量等关键性质，考察模型界面的微观结构和动态行为；在典型体系层次上，将重点模拟具有重要应用背景的Pt/Nafion与Pt/QAPS界面。本项目的研究结果不仅将扩充基础电化学的内涵，又可指导实际的电化学器件应用。

中文关键词： “电极/聚电解质”界面；微观结构；动态行为；分子模拟；界面电化学

英文摘要： Unlike the traditional electrode/solution interface, the electrode/polyelectrolyte interface is an underdeveloped research field in modern electrochemistry. Many features of electrode/polyelectrolyte interface, such as the static and dynamic microstructure, the mass and ion transport, and the characteristic of the electric double layer, have not been fully understood. Whereas there has been no experimental method adequate for the in-depth study of electrode/polyelectrolyte interface, molecular simulations turn out to be an emerging technique able to provide the atomistic image and dynamic behavior. In the present project, we will establish a comprehensive molecular-simulation method to unravel the physicochemical features of electrode/polyelectrolyte interface. Research will be performed at 2 levels: a) The model-system level, where planar and porous electrodes are modeled as a periodic plane and a capillary, respectively. The microstructure and the dynamic properties of the studied interfaces will be exposed by systematically adjusting several key factors such as the interfacial electric field, the electrode wettability, the chemical structure and hydration level of polyelectrolytes. b) The case-study level, attention will be paid to the Pt/Nafion and Pt/QAPS interfaces which are of technological significance.

英文关键词： electrode/polyelectrolyte interface；microstructure；dynamic behavior；molecular simulation；interfacial electrochemistry