The Adsorption Behavior of Schiff Base-Type Planar Conjugated Corrosion Inhibitors on Metal Surfaces Was Studied Using Dft Calculations and Md Simulations

Abstract

Schiff base polymers with many imine groups (C=N) can create long, flat structures that help prevent corrosion.Designing and developing new corrosion inhibitors requires understanding how the planar conjugated structure increases corrosion inhibition efficacy.A combination method employing DFT and MD was used to study the impact of different terminations on Schiff base conjugated polymers' structure and corrosion prevention efficacy.Amine-terminated Schiff base polymers have a flawless planar structure, but aldehyde-terminated ones repel corrosion better.The aldehyde group somewhat influences the s p2 hybridization and planarity of the imine group (C=N) in Schiff base molecules, hence diminishing corrosion inhibition efficacy.

Keywords: Keywards: Schiff Base Polymer, Planar Conjugate Structure, Electrochemical, Density Functional Calculations, Molecular Dynamics Simulation