关于离子液体在ILs@ZIF-8复合材料中的扩散:密度功能理论研究
Longlong Liu1, Kun Jiang1, Qingjun Chen2
1Center for Computational Chemistry, College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430200, China.
Molecules (Basel, Switzerland)
|April 27, 2024
概括
在金属有机框架 (MOFs) 中离子液体 (ILs) 的扩散是由于硬质障碍而具有挑战性的. 高温可以扩大MOF毛孔,促进IL扩散,并使新的IL@MOF复合材料应用成为可能.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 纳米技术 纳米技术
背景情况:
- 离子液体 (IL) 和金属有机框架 (MOF) 的复合材料在气体分离方面表现有前途.
- 在MOF通道内ILs的扩散机制仍然不太清楚.
- 了解IL扩散对于设计有效的IL@MOF材料至关重要.
研究的目的:
- 在ZIF-8金属有机框架内研究[C4mim][PF6]的扩散行为.
- 阐明在MOF孔中控制IL扩散的能量障碍和相互作用.
- 探索温度和IL负载对扩散和材料稳定性的影响.
主要方法:
- 密度函数理论 (DFT) 计算,包括潜在能量表面 (PES) 扫描.
- 刚性和宽松的PES扫描以确定扩散途径和能量障碍.
- 边界轨道,自然电荷和能量分解分析,以获得电子结构洞察力.
主要成果:
- 显著的能源障碍 (大约. 40 kcal·mol−1) 阻碍了通过原始ZIF-8孔的离子扩散,这是由于固态阻碍.
- 高温通过摆动效应增加ZIF-8的孔径大小,使阴离子和阴离子容易扩散.
- 固体排斥是[C4mim][PF6]和ZIF-8.0之间的主要相互作用.
- 每个ZIF-8 SOD的两个[C4mim][PF6]对代表了最稳定的配置.
结论:
- 高温处理可以克服IL@MOF合成中的扩散限制.
- 在更高的温度下促进IL扩散可以导致新的IL@MOF材料.
- 这项研究提供了一种机制的理解,以指导工业应用IL@MOF复合材料的开发.
更多相关视频
11:04Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
13.0K
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
5.7K
相关概念视频
02:54Molecular and Ionic Solids
17.1K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.1K
02:54Trends in Lattice Energy: Ion Size and Charge
23.9K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
23.9K
03:13Intermolecular Forces
58.2K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.2K
02:48Ionic Bonding and Electron Transfer
41.5K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.5K
03:00Intermolecular vs Intramolecular Forces
87.2K
Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...
87.2K
02:42Ionic Crystal Structures
14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K