Chitosan derivatives as promising green corrosion inhibitors for carbon steel in acidic environment: Inhibition performance and interfacial adsorption mechanism.

Among the biodegradable polysaccharide, chitosan is widely present in the cell membranes of bacteria and algae and in the cell walls of higher plants. As a promising biopolymer, chitosan has great potential as eco-friendly corrosion inhibitor. Herein, two synthetic chitosan derivatives (N-phenylthiourea chitosan (CS-PT), N-phenyl-O-benzylthiourea chitosan (CS-PT-Bn)) were investigated as high-efficient acidic corrosion inhibitors to deal with the corrosion issue of carbon steel. The anti-corrosion property of the chitosan derivatives was explored by electrochemical tests, surface characterization and theoretical calculations. The experimental results indicate that both CS-PT and CS-PT-Bn present high-efficient inhibition performance with the inhibition efficiency of 98.4% and 98.5% at the concentration of 100 mg/L, respectively. Their adsorption mechanism at steel/solution interface is revealed by quantum chemical calculations, molecular dynamics (MD) and GFN-xTB calculations. It is found that CS-PT and CS-PT-Bn adsorb at the steel/solution interface by forming Fe-N and Fe-S bonds. Compared to CS-PT molecule, the introduction of benzyl group endows CS-PT-Bn molecule with stronger electrostatic effect and hydrophobicity, which favors the interfacial adsorption of CS-PT-Bn molecule on carbon steel surface.