Structural analysis of dehydrated gibbsite-based layered double hydroxides Li–Al–X (X = F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−</sup>, I<sup>−</sup>, OH<sup>−</sup>, NO<sub>3</sub><sup>−</sup>, CO<sub>3</sub><sup>2−</sup>, and SO<sub>4</sub><sup>2−</sup>) by DFT calculations
Anna Carolina de A. Barbosa, Carla G. Fonseca, Fernando Wypych, Alexandre A. Leitão
Abstract
<italic>Ab initio</italic> calculations were performed in order to discuss the structural modifications derived from anion exchange in Li–Al–Cl LDH, a compound formed by the treatment of gibbsite with aqueous lithium chloride (LiCl).
Topics & Concepts
ChemistryGibbsiteLithium (medication)X-ray crystallographyAlkali metalInorganic chemistryIon exchangeCrystallographyIonAluminiumPhysicsEndocrinologyOrganic chemistryDiffractionOpticsMedicineLayered Double Hydroxides Synthesis and ApplicationsAdvanced Battery Materials and TechnologiesChemical Synthesis and Characterization