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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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Colligative Properties of Electrolytes
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Substances that undergo either a physical or a chemical change in solution to yield ions that can conduct electricity are called electrolytes. If a substance yields ions in solution, that is, if the compound undergoes 100% dissociation, then the substance is a strong electrolyte. Complete dissociation is indicated by a single forward arrow. For example, water-soluble ionic compounds like sodium chloride dissociate into sodium cations and chloride anions in aqueous solution.
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Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
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Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
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Lithium ion diffusion mechanism in covalent organic framework based solid state electrolyte.

Kecheng Zhang1, Bingkai Zhang, Mouyi Weng

  • 1School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, People's Republic of China. lisn@pku.edu.cn panfeng@pkusz.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|May 1, 2019
PubMed
Summary
This summary is machine-generated.

Solid state electrolytes using 2D-covalent organic frameworks (2D-COFs) show promising lithium-ion battery performance. Simulations reveal 1D liquid-like ion diffusion within COF-5, driven by solvent and salt dynamics, guiding future battery designs.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Solid state electrolytes (SSEs) are crucial for advanced lithium batteries.
  • Two-dimensional covalent organic frameworks (2D-COFs) offer potential as SSEs due to their porous structure.
  • Impregnating 2D-COFs with lithium salts and solvents is a strategy to create functional SSEs.

Purpose of the Study:

  • To investigate the atomic-scale mechanism of Li+ ion diffusion in a 2D-COF based SSE.
  • To understand the role of solvents and anions in facilitating ion transport.
  • To explore the potential of 2D-COFs for high-performance solid state lithium batteries.

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations were employed.
  • The study focused on a specific 2D-COF SSE system: COF-5 with LiClO4 and tetrahydrofuran (THF).
  • Atomic-level structural evolution and ion dynamics during Li+ diffusion were tracked.

Main Results:

  • Li+ ion diffusion was observed to exhibit one-dimensional (1D) liquid-like behavior within the COF pores.
  • The rotation of perchlorate (ClO4-) ions and the partitioning role of THF molecules were identified as critical factors.
  • Facile rotation of anions and short-range diffusion of THF molecules drive the coordination evolution for Li+ transport.

Conclusions:

  • The 1D liquid-like diffusion mechanism highlights the potential of COF-based SSEs.
  • Understanding the interplay between ions, solvents, and the framework is key for optimizing SSE performance.
  • This research provides insights for designing next-generation solid state lithium batteries with enhanced ion conductivity.