Аңдатпа
This study investigates the corrosion inhibition performance of two NNO-type Schiff bases, namely (E)-2-(((pyridin-2-ylmethyl)imino)methyl)phenol (S1) and (E)-2-(phenyl((pyridin-2-ylmethyl) imino) methyl)phenol (S2), for carbon steel in 0.5 mol·dm-3 H2SO4 using both experimental and theoretical approaches. Weight loss measurements demonstrated high inhibition efficiencies for both compounds, with S2 exhibiting markedly greater performance, reaching a maximum efficiency of 91.19% at higher temperatures and concentrations. Adsorption studies revealed a mixed-type adsorption mechanism that follows the Langmuir isotherm model, with thermodynamic parameters indicating spontaneous and strong adsorption. Quantum chemical calculations provided insight into the electronic characteristics responsible for inhibition, highlighting the greater electronic stability and adsorption potential of S2. Molecular dynamics (MD) simulations confirmed stronger binding of S2 to the Fe(110) surface, with more favorable interaction pathways. Fukui function analysis further identified the key nucleophilic and electrophilic centers responsible for surface interactions, supporting the proposed inhibition mechanism.The results suggest that S2 is a more effective corrosion inhibitor due to its favorable electronic structure and stronger interaction with the metal surface.