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相关概念视频

Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

23.6K
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:
23.6K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

16.8K
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...
16.8K
Ionic Crystal Structures02:42

Ionic Crystal Structures

14.1K
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...
14.1K
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

41.1K
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. 
41.1K
Intermolecular Forces03:13

Intermolecular Forces

57.5K
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...
57.5K
Ionic Strength: Effects on Chemical Equilibria01:19

Ionic Strength: Effects on Chemical Equilibria

1.3K
The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
In this solution, the primary...
1.3K

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In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
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In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries

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非局部相互作用决定了局部结构和在固体电解质中的扩散.

Swastika Banerjee1,2, Alexandre Tkatchenko3

  • 1Department of Chemistry, Indian Institute of Technology, Roorkee, Uttarakhand, India. sbanerjee@cy.iitr.ac.in.

Nature communications
|February 15, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种计算方法,用于预测更安全,高能电池的固体电解质特性. 它揭示了酸固体电解质中的电子相互作用如何控制离子扩散.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学计算化学
  • 电化学 电化学 电化学

背景情况:

  • 固态电池比液体电解质电池提供了更高的安全性和能量密度.
  • 了解固体电解质中的组成和性质的复杂相互作用至关重要,但具有挑战性.
  • 非局部电子和核动力学控制着固体电解质子网中的复杂相互作用.

研究的目的:

  • 评估用于预测固体电解质性质的电子结构方法.
  • 为准确的局部结构和扩散预测展示密度函数方法.
  • 作为一个测试案例,探索 argyrodite 固体电解质的组成景观.

主要方法:

  • 密度函数理论 (DFT) 具有非局部和多体效应 (HSE06+MBDNL).
  • 分析电子结构及其与局部结构和离子扩散的关系.
  • 对不同组成的 (M=P, Ge, Si, Sn; X=Cl, Br, I) 阿尔吉罗酸固体电解质 (Li6±xM1±yS5±zXn, LMSX) 的研究.

主要成果:

  • HSE06+MBDNL方法准确地预测了局部结构和离子扩散特性.
  • 硫/化物 (S/X) 位点障碍显著影响扩散通路及其特征.
  • 非局部交换和范德瓦尔斯相互作用精确地调整了框架-晶格/离子合,影响了迁移障碍.

结论:

  • 为设计先进的固体电解质,建立了一个预测计算方法.
  • 非局部电子相互作用对于理解和优化固体电解质中的离子运输至关重要.
  • 这些发现强调了这些相互作用对于设计超出固体电解质的功能材料的重要性.