Molecular Simulation Study on Corrosion Inhibition Mechanism of Ce Modified Carbon Point Corrosion Inhibitor for Carbon Steel

Abstract The molecular activity of Ce-doped carbon dots and their adsorption behavior on metal surface were studied by quantitative and kinetic calculation methods. It is found that Ce doping will become the reactive center of molecules, and the carbon point reaction activity is stronger after Ce atom doping. Carbon dots doped with Ce are more likely to be adsorbed on the surface of Fe. Due to the doping of Ce atoms, the nucleophilic and electrophilic activities of carbon sites have been enhanced, so the overall activity of molecules has been improved. The carbon point doped with Ce can more easily agree with the displacement of water molecules, thus achieving better protection effect. The performance of CeCD doped with monoatomic form will be slightly better than that of CeCDTC doped with CeO cluster form.