在分子层面揭示固体电解质相间形成:对裸体Li-金属阳极和Li6PS5-Se的计算洞察Cl阿吉罗酸固体电解质
Andrey Golov1, Javier Carrasco1,2
1Centre for Cooperative Research on Alternative Energies (CIC energiGUNE), Basque Research and Technology Alliance (BRTA), Alava Technology Park, Albert Einstein 48, 01510 Vitoria-Gasteiz, Spain.
概括
在 argyrodite固体电解质中用代替硫,可以提高全固态电池的界面稳定性. 这种兴奋剂策略加速了固体电解质接口的形成,改善了用于可持续储能的阳极-电解质兼容性.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学计算化学
背景情况:
- 所有固态电池都需要稳定的阳极-电解质接口来实现高能量密度.
- 阿尔吉罗代特Li6PS5Cl是一种有前途的固体电解质,但其接口特性需要优化.
- 在Li6PS5Cl中用部分替代硫,可以提高离子导电性.
研究的目的:
- 研究替代对Li6PS5Cl.Cl的界面稳定性的作用.
- 为了了解Se替代的 argyrodites中固体电解质接口 (SEI) 形成的机制.
- 探索用于预测SEI形成和稳定的计算方法.
主要方法:
- 采用了大规模的初始分子动力学模拟.
- 模拟集中在SEI形成期间的晶体产品的核化阶段.
- 在Se替代Li6PS5Cl中的SEI形成的in silico研究.
主要成果:
- 动力因素显著影响SEI形成过程.
- 选择性阴离子替代 (S与Se) 加快了稳定的接口的形成.
- 计算模拟为SEI核化提供了前所未有的见解.
结论:
- 在Li6PS5Cl中的替代促进了稳定的固体电解质接口的形成.
- 这种方法为固态电池中阳极-电解质兼容性问题提供了潜在的解决方案.
- 最初的分子动力学是研究能量存储材料界面现象的强大工具.
更多相关视频
相关概念视频
Ionic Bonding and Electron Transfer
41.6K
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.
41.6K
Molecular and Ionic Solids
17.2K
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...
17.2K
Formation of Complex Ions
23.7K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
23.7K
Ionic Bonds
118.5K
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...
118.5K
Intermolecular Forces
58.6K
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...
58.6K
The Born-Haber Cycle
21.9K
Lattice Energy
21.9K


