粒度边界对全固态电池固体电解质的原子级影响
James A Dawson1, Pieremanuele Canepa1, Theodosios Famprikis1,2
1Department of Chemistry, University of Bath , Bath BA2 7AY, U.K.
Journal of the American Chemical Society
|December 12, 2017
概括
颗粒边界显著阻碍了Li3OCl等固体电解质的离子导电性. 分子动力学模拟显示在谷物边界的激活能量更高,影响电池性能.
科学领域:
- 材料科学
- 电化学
- 固态离子体
背景情况:
- 固体电解质对于开发更安全,高性能全固态离子电池至关重要.
- 多晶体固体电解质的颗粒边界对离子传输和电池整体效率构成重大挑战.
- 了解原子级粒边界效应对于优化固体电解质导电性至关重要.
研究的目的:
- 调查谷物边界对离子运输在丰富的反矿Li3OCl的影响.
- 量化颗粒边界对原子电导率的影响.
- 根据颗粒大小和颗粒边界特征开发导电性预测模型.
主要方法:
- 使用了大规模的分子动力学模拟.
- 使用Li3OCl作为模型的多晶固体电解质.
- 在稳定的谷物边界上分析了离子运输和离子迁移障碍.
主要成果:
- 在多晶Li3OCl中预测出高度的粒度边界.
- 发现离子导电在颗粒边界受到严重阻碍.
- 离子传导的激活能量在粒度边界上始终高于散体晶体,证实了高粒度边界电阻.
结论:
- 颗粒边界是Li3OCl中离子传输的重要障碍.
- 调整微观结构,特别是颗粒大小,对于优化固体电解质导电性至关重要.
- 这些发现为设计全固态电池的高性能固体电解质提供了基本的见解.
相关概念视频
Molecular and Ionic Solids
20.3K
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...
20.3K
Trends in Lattice Energy: Ion Size and Charge
26.8K
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:
26.8K
Band Theory
17.3K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
17.3K
Ionic Strength: Effects on Chemical Equilibria
2.8K
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...
In this solution, the primary...
2.8K
Energy Bands in Solids
2.1K
Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
2.1K
Ionic Bonds
132.6K
Overview
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...
132.6K


