石墨烯褶皱结构对双电层储能性能的理论研究  

Theoretical study on the energy storage performance of graphene wrinkle structures in electric double layers

作　　者：张倩 蒋更平 ZHANG Qian;JIANG Geng-Ping(Department of Applied Physics,College of Science,Wuhan University of Science and Technology,Wuhan 430081,China)

机构地区：[1]武汉科技大学理学院应用物理系,武汉430081

出　　处：《原子与分子物理学报》2025年第6期89-100,共12页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金青年科学基金(21905215)。

摘　　要：石墨烯因其出色的比表面积和单层结构而被广泛认为是一种理想的电极材料.然而,实验制备的石墨烯常因官能团、缺陷和位错的引入而出现褶皱和变形.针对这一问题,本文构建了一系列具有不同幅度褶皱(a=0~6.6?)的石墨烯片,并运用分子动力学模拟来研究这些褶皱石墨烯表面的双电层结构.本研究旨在探讨不同褶皱高度和充电状态下双电层的变化规律,及其与超级电容器储能性能之间的关系.研究发现,褶皱石墨烯模型内部的离子浓度随电压的增加呈现多峰层状分布,而表面离子浓度与施加的电压正相关.此外,石墨烯的褶皱结构能够减少离子和水对电极电压响应的敏感性.在不同电压条件下,褶皱型石墨烯结构的面积比电容(C_A)始终高于其平面对应区域,突出了其在提升双电层储能性能上的优势.本研究揭示了石墨烯褶皱结构在调节离子分布、降低电压敏感性,以及增强电化学储能性能方面的特有作用机制.Graphene is regarded as an ideal electrode material due to its high specific surface area and monolayer structure.However,experimentally prepared graphene is often wrinkled and deformed due to introduced functional groups,defects and dislocations.In this context,this article constructs a series of wrinkled graphene sheets with varying amplitudes(a=0 to 6.6)and employs molecular dynamics simulations to study the double-layer structure on the surfaces of these wrinkled graphene.The study aims to explore the patterns of change in the double-layer under different wrinkle heights and charging states,thereby elucidating the relationship between these variations and the energy storage performance of supercapacitors.The results show that the ion concentration inside the wrinkled graphene model exhibits a multi-peaked laminar distribution with increasing voltage,while the surface(counter-)ion concentration shows a positive correlation with the applied voltage.And the wrinkled structure of graphene may attenuate the dependence of ions and water on the electrode voltage.The specific area capacitance C A of the wrinkled graphene structure was shown to be consistently higher than that of its corresponding planar graphene region at different voltages,a finding that highlights the superiority of the wrinkled graphene structure in improving the energy storage performance of double electric layers.This study reveals the unique mechanism of graphene wrinkled structure in regulating ion distribution,attenuating voltage dependence,and enhancing electrochemical energy storage performance.

关 键 词：双电层 石墨烯 褶皱 恒电势模拟方法 

分 类 号：O485[理学—固体物理]