Anion exchange behavior of MIIAl layered double hydroxides: a molecular dynamics and DFT study

The ion exchange reaction has been extensively used in the field of synthesis of functionalized supramolecular materials such as layered double hydroxides (LDHs), ion-embedded batteries, sewage disposal and so on. In this work, the factors influencing the anion exchange behavior in the LDH gallery,...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-01, Vol.22 (35), p.19758-19768
Hauptverfasser:	Xiao-Jie, Zhao, Yu-Quan, Zhu, Si-Min, Xu, Hui-Min, Liu, Pan, Yin, Yu-Liang, Feng, Hong, Yan
Format:	Artikel
Sprache:	eng
Schlagworte:	Anion exchanging Binding energy Bonding strength Charge transfer Computer simulation Density functional theory Diffusion Diffusion coefficient Domains Electronegativity Gibbs free energy Hydrogen bonding Hydroxides Interlayers Ion exchange Magnesium Molecular dynamics Potential energy Zinc
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