Corrosion inhibition performance of two synthesized Schiff base ligands; (E)-2-((2-methoxybenzylidene)amino)phenol L1 and (E)-2-((4-methoxybenzylidene)amino)phenol L2 were carried out by weight loss measurement in 0.1 M hydrochloric acid (HCl) solution. Density Functional Theory (DFT) and Molecular dynamics (MD) simulation were applied to theoretically explain the inhibitors’ intrinsic properties and adsorption mechanism in the corrosion study. The result of the inhibition performances carried out at varying concentrations and temperatures were compared. The corrosion inhibition efficiencies of L1 and L2 at an optimal concentration of 10 × 10–4 M were 75% and 76%. Langmuir isotherm model fits the data obtained from the experiment with a correlation coefficient (R2) value closer to unity. The adsorption mechanism of inhibitor on the surface of the Fe metal occurred via chemisorption inferred from the Gibbs free energy (ΔGads). Scanning electron microscopy showed a mild degradation on the surface of the mild steel immersed in the L1, and L2 inhibited acid solution, which could be due to surface coverage. The energy dispersive X-ray spectroscopy showed the metal surface’s elemental composition and the existence of the chlorine peak, which emanates from the HCl medium. DFT calculations revealed that the hybrid B3LYP functional performed better than the M06-2X meta-functional in estimating the energies of the synthesized Schiff bases for corrosion inhibition as seen in the lower ΔE values of 3.86 eV and 3.81 eV for L1 and L2. The MD simulation revealed that the orientation of inhibitors on the surface of the metal resulted in the coordination bond formation and that the interaction energy of L2 was −746.84 kJ/mol compared to −743.74 kJ/mol of L1. The DFT and MD results agreed with the observed trend of the experimental findings.
The study investigates the sorption of cadmium (Cd) and lead (Pb) by Nsukka urban soils, a Nigeria soil classified as an ultisol soil of tropics. Laboratory batch technique was utilized to investigate the effect of pH, temperature, contact time, and concentration on the adsorption process. Results showed that adsorption efficiency of the soils for Cd2+ and Pb2+ increased with increase in pH, temperature, and contact time but decreased with increase in concentration. The data from adsorption study was fitted to the Langmuir, Freundlich and Temkin adsorption isotherms, and results revealed that Langmuir isotherm fitted most satisfactorily. On the basis of the obtained maximum adsorption capacity (qmax) from the Langmuir model, the affinity of Cd and Pb for the studied soil was Pb2+ > Cd2+. Pseudo-second order (r2 ≥ 0.995-0.999) best described the kinetics of the sorption process for the metal ions in the soil.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.