Intercalation of metal–aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies

Metal–aluminum layered double hydroxides (LDHs) intercalated with bis(2-ethylhexyl)sulfosuccinate (EHS) and dodecyl sulfate (SDS) anions, formulated as EHS-MgAl-LDH 1, SDS-MgAl-LDH 2, EHS-CaAl-LDH 3, SDS-CaAl-LDH 4, were synthesized using the co-precipitation method. The compounds characterized Fourier transform infrared spectroscopy, x-ray diffraction, transmission electron microscopy, scanning thermogravimetric analysis. textural properties studied Brunauer–Emmett–Teller density functional theory method was used to perform computational calculations of surfactants (EHS SDS) Pb(II)-surfactant bonds (EHS-Pb SDS-Pb) in hydroxides. Natural bond orbital (NBO) calculation for investigation stabilization energy charge transfer performed on showed significant donor–acceptor NBO interactions between π^*C7–O8 → σ^*C7–O8, LP(3)O13 π^*C12–O14, LP(3)O3 σ^*S1–O5, π^*S1–O3→ σ^*S1–O2 natural orbitals, having second-order energies 285.84, 92.84, 30.78, 447.27 kcal/mol, respectively. observed highest least perturbation within are occur π^*C12–O14 π^*S1–O3 interacting orbitals 92.84 HOMO–LUMO gap results an increase values surfactant interacts Pb(II) ions. This is responsible stability surfactant–metal complexes demonstrates potential removal heavy metal ions solution. adsorbents lead(II) from wastewater.