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Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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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. 
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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...
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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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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:
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Exploring Cationic Substitutions in the Solid Electrolyte NaAlCl4 with Density Functional Theory.

Michael Häfner1,2, Matteo Bianchini1,2

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Researchers explored substituting elements in NaAlCl4 to improve sodium conductivity for room-temperature batteries. They found potassium, silver, and gallium substitutions are promising, with zinc offering the best potential for new sodium conductors.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Materials Science

Background:

  • Sodium aluminum chloride (NaAlCl4) is a known solid electrolyte for high-temperature sodium-based batteries.
  • Its ionic conductivity is insufficient for effective room-temperature battery applications.
  • Discovering new sodium conductors is crucial for advanced energy storage.

Purpose of the Study:

  • To evaluate the efficacy of various elemental substitutions in NaAlCl4 for enhanced ionic conductivity.
  • To identify promising candidates for room-temperature sodium conductors.
  • To explore the role of thermodynamic properties in discovering new solid electrolytes.

Main Methods:

  • Utilized density functional theory (DFT) combined with thermodynamic corrections.
  • Employed on-the-fly machine-learned potentials to accelerate phonon calculations.
  • Investigated both isovalent and aliovalent substitutions within the NaAlCl4 system.

Main Results:

  • Isovalent substitutions of potassium (K) for sodium (Na) and gallium (Ga) for aluminum (Al) are thermodynamically favorable.
  • Silver (Ag) substitution for sodium (Na) also shows promise.
  • The most promising aliovalent substitution involves zinc (Zn) on the NaAlCl4–Na2ZnCl4 tieline, creating layered structures with vacancies for sodium ion conduction.

Conclusions:

  • Elemental substitution, particularly aliovalent, can significantly enhance the properties of NaAlCl4 for sodium-ion conduction.
  • The identified substitutions, especially involving zinc, offer pathways to new solid electrolytes for room-temperature sodium batteries.
  • Incorporating thermodynamic properties into computational discovery accelerates the development of reliable sodium conductors.