Comparative Corrosion Inhibition Ability of ‎Triphenylphosphine and Its Derivatives on Aluminum ‎Surfaces Using Computational Approach

This study evaluates the corrosion inhibition potential of three molecules—TPP, TBP, and TFP—by analyzing their electronic properties and interaction energies with aluminum surfaces (Al (۱۱۱), Al (۱۱۰), and Al (۱۰۰)). Key electronic parameters such as the Energy of Highest Occupied Molecular Orbital (E-HOMO), Energy of Lowest Unoccupied Molecular Orbital (E-LUMO), Ionization Energy (IE), Electron Affinity (AE), and Energy Gap (ΔEg) reveal that TPP is the most effective electron donor, followed by TFP and TBP, which is a stronger electron acceptor. Kinetic and potential energy simulations indicate that TBP exhibits the most negative potential energy values, particularly on Al (۱۰۰), suggesting the strongest interaction with the aluminum surfaces and superior inhibition performance. In contrast, TFP shows stronger interaction with Al (۱۰۰) but weaker binding on Al (۱۱۰) and Al (۱۱۱), while TPP displays the weakest interaction overall. Kinetic energy results indicate that TBP induces the highest molecular movement on Al (۱۰۰), reflecting more dynamic interactions, whereas TFP induces moderate energy levels with less variation across surfaces. The potential energy values, all negative, suggest attractive interactions between the inhibitors and the aluminum surfaces. TBP exhibits the most negative values, followed by TFP and TPP, indicating that TBP likely forms the strongest bonds with aluminum. These findings suggest that TBP is the most effective corrosion inhibitor, especially for Al (۱۰۰), while TFP and TPP show varying levels of effectiveness based on their interactions with the different aluminum surfaces. Simulations were conducted using force field dynamic energies, offering insights into the molecular behaviors and their potential for corrosion inhibition.

کلیدواژه ها:

PDP ، Simulation ، Aluminum ، ‎Triphenylphosphine ، corrosion ، ‎Mechanism