Modelling the Structure and Vibrational Properties of Layered Double Hydroxides

Abstract : A model structure is proposed for the layered double hydroxide [Mg2Al(OH)6]+ · Cl- (Mg/Al ratio R = 2). The structural parameters of this model have been optimized by DFT calculations and both PXRD and vibrational spectra have been simulated. The comparison with experimental data confirms the validity of the model. Thanks to the synergy between experiment and theory it is now possible to analyze in detail the vibrational signals and understand the interactions between the different components of this material.
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Erwan André, Jean Fahel, Cédric Carteret. Modelling the Structure and Vibrational Properties of Layered Double Hydroxides. Energy Technology 2015: Carbon Dioxide Management and Other Technologies, Mar 2015, Orlando, United States. ⟨10.1002/9781119093220.ch35⟩. ⟨hal-01511737⟩

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