Experimental and computational insights into destruction protection of E24 carbon metal by new trifunctional sulfur-phosphorus epoxy polymer

Abstract

Background: Metal destruction is a major problem in many industrial applications. Organic protective agents are often used to protect metals from destruction in aggressive environments. In this work, a new trifunctional sulfurphosphorus epoxy polymer (TGEHDSEP) was synthesized and evaluated as an antidestruction agent for metal. Methods: In the present work, the new trifunctional sulfur-phosphorus epoxy polymer (TGEHDSEP) was presented as a powerful anti-polarizing agent for metal surfaces in aggressive systems related to the obtained results in experimental and computational methods. FT-IR, 1H NMR, 13C NMR and 31P NMR were used to confirm the structure of the synthesized molecule.Main findings: The maximum protection of TGEHDSEP was 96-97 % at 10-3 M. Thermodynamic activation parameters indicated a spontaneous adsorption process of TGEHDSEP on the metal surface, which effectively increased the energy barrier for the destruction process. Surface analysis confirmed the formation of a defender layer of TGEHDSEP on the metal surface, which was confirmed by DFT calculations and MC and MD simulations. These simulations provided a detailed picture of the adsorption of TGEHDSEP and its protonated form on the metal surface, offering insights into the mechanism of destruction protection. The epoxy functional groups are mainly responsible for the rise in the power of the anti-polarization performance of this molecule.