Modelling the Structure and Vibrational Properties of Layered Double Hydroxides

André, Erwan; Fahel, Jean; Carteret, Cédric

doi:10.1007/978-3-319-48220-0_35

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2023

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“…DFT calculations were performed with the CRYSTAL14 periodic ab initio code. , The construction of the model structure for MgAl-Cl-LDH has been detailed elsewhere, − and will be briefly summarized hereafter. All calculations have been done on a false( a 3 × 3 a × c false) supercell (with a and c referring to the intermetallic and interlayer distances, respectively), which corresponds to the monoclinic cell described by Jayanthi et al for Mg–Al–CO 3 .…”

Section: Methodsmentioning

confidence: 99%

NAP-XPS Probes the Electronic Structure of the Mg–Al–Cl Layered Double Hydroxide upon Controlled Hydration

et al. 2023

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The hydration of [Mg2Al(OH)6]+[Cl–, yH2O] LDH was investigated by volumetric water adsorption, X-ray diffraction, Fourier Transformed Infrared (FTIR) sepctroscopy, and Near Ambient Pressure X-ray Photoelectron Spectroscopy (NAP-XPS). It was demonstrated that water uptake into interlayer region can be quantified by NAP-XPS. The LDH’s electronic structure is assessed for increasing relative humidity (RH) up to 0.044. The Cl 2p level appears essentially unaffected by water uptake, but as supported by DFT calculation, H-bonds between chloride and water induce Cl 3p orbitals splitting. At RH = 0.7, LDH is covered by a water film that contains Mg and Cl species but no Al. Soft X-ray radiolysis of hydrated Cl species induces the formation of oxidized Cl species.

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