Snowflake pores enhance energy storage in hcb-COF supercapacitors: Molecular dynamics insights into shape-dependent charging

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI:10.1016/j.molliq.2025.127764

Zhaogang Peng , Yiyue He , Na Li , Zemeng Feng , Yabo Chang , Xiaorong Shi , Xiangrui Meng , Zhiping Yan , Min Lu , Kui Xu

引用次数: 0

Abstract

Current discussions on nanopore charging mechanisms mainly focus on pore size and electrode surface area, while energy storage in nanoconfined spaces is influenced by broader structural factors like pore shapes and depth. We use molecular dynamics simulations to study capacitance in covalent organic frameworks (COFs) with designed pore geometries. Results show the snowflake-shaped hcb-COF significantly enhances energy storage capacity, where pore geometry dictates ionic liquid distribution and dynamic behavior during charging. This enhancement stems from pore-shape effects on electric double layer distribution, combined with compact counterion arrangements in smaller pores. The work addresses theoretical gaps on pore-structure impacts and provides design guidance for supercapacitors through pore-shape engineering.

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雪花孔增强hcb-COF超级电容器的能量存储：分子动力学对形状相关充电的见解

目前关于纳米孔充电机制的讨论主要集中在孔径和电极表面积上，而纳米密闭空间内的能量存储受到更广泛的结构因素的影响，如孔隙形状和深度。我们使用分子动力学模拟来研究具有设计孔隙几何形状的共价有机框架（COFs）的电容。结果表明，雪花形状的hcb-COF显著提高了储能能力，其中孔隙的几何形状决定了离子液体在充电过程中的分布和动态行为。这种增强源于孔隙形状对电双层分布的影响，以及较小孔隙中紧凑的反离子排列。该工作解决了孔隙结构影响的理论空白，并通过孔隙形状工程为超级电容器的设计提供了指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.