A Comparative Study of Corrosion Inhibition Properties of Amoxicillin on Al (۱۱۰), Fe (۱۱۱) and Cu (۱۱۰) Surfaces Using Computational Method

One of the most important areas of research to address the deterioration of metal surfaces in various settings is corrosion inhibition. The effectiveness of amoxicillin as a corrosion inhibitor on Fe (۱۱۱), Al (۱۱۰), and Cu (۱۱۰) surfaces was investigated in this work using simulation techniques and Density Functional Theory (DFT). Using extensive computer simulations, we identified the key chemical reactions and energy processes that control the inhibitory pathway. Our results highlight the critical roles that the electrophilic site O۲۲ and the Fukui nucleophilic site C۲, S۷ play in mediating the inhibitory pathway. Furthermore, the binding energies of -۵۰.۶۵, -۳۸.۹۷, and -۴۳.۲۴ for the Fe (۱۱۱), Al (۱۱۰), and Cu (۱۱۰) surfaces, respectively, demonstrate the high affinity of amoxicillin for these substrates. In addition, the energies of -۵.۶۰۸ HOMO and -۱.۸۷۳ LUMO provide information on the electrical properties that support the inhibition process. When taken as a whole, these findings provide light on the molecular mechanisms by which amoxicillin inhibits corrosion, providing important information for the development of new materials and corrosion-resistant techniques. Interestingly, the Fe-amoxicillin interaction shows more potential than the Al-Cu interaction. In conclusion, the molecule amoxicillin had a mild inhibition in the order Fe(۱۱۱) >Al(۱۱۰)> Cu(۱۱۰) also inhibiting a physisorption on both surfaces of Fe(۱۱۱), Al(۱۱۰), and Cu(۱۱۰).

کلیدواژه ها:

Amoxicillin ، DFT ، Simulation ، Binding energy