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Updated: Sep 11, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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一个准确而有效的框架来建模离子材料的表面化学

Benjamin X Shi1,2, Andrew S Rosen3, Tobias Schäfer4

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.

Nature chemistry
|August 13, 2025
PubMed
概括

我们开发了一个自动化框架,用于对离子材料表面的精确量子力学模拟. 这种方法接近密度函数理论的计算成本,为催化和能源应用提供可靠的预测.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

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相关概念视频

Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Ionic Compounds: Formulas and Nomenclature03:34

Ionic Compounds: Formulas and Nomenclature

An element composed of atoms that readily lose electrons (a metal) can react with an element composed of atoms that readily gain electrons (a nonmetal) to produce ions through complete electron transfer. The compound formed by this transfer is stabilized by the electrostatic attractions (ionic bonds) between the oppositely charged ions.
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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...
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