DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form

Abstract Computational simulations were employed to investigate the lateral surface, with open galleries, of layered double hydroxides, containing NO 3 - and Cl− as the counter anions, in the presence of formamide. The molecular dynamics runs indicated that the formamide molecules are only able to penetrate the open galleries of the nitrate-containing compound, suggesting that the basal spacing plays an important role to facilitate the exfoliation process. The DFT calculations demonstrated, through the computation of the exfoliation energies, that the intercalation of formamide molecules destabilizes the interactions in the interlayer region, favoring the separation of the layers. The simulations of the exfoliated material showed that the formamide is able to block the stacking because the solvent repels the adsorbed H2O molecules and interacts considerably with the layer and the nitrate anions.