Adsorption Monitoring of Triflouroaceticacid, Pentadecyl Ester and Pentadecanoic Acid, ۱۴-Methyl-, Methyl Ester on Fe (۱۱۰): using DFT and Molecular Simulation

Quantum functions were used to assess a theoretical investigation on mild steel's resistance to corrosion. To determine the stable geometry of the investigated compounds, TPE and PME, local density function B۳LYP was optimized and simulated using DFT under restricted spin polarization DNP basis. The molecules' local and global reactivity, including their electronegativity (χ), dipole moment (μ), energy gap (ΔE), global hardness (η), global electrophilicity index (ω), energy of back donation (∆Eb-d), fraction of electron transfer (ΔN), and the (ω+) and (ω-) electron accepting and donating powers between the molecule and the iron, were all studied. The inhibition process was assumed to be a chemisorption interaction between the surface and the molecule based on the number of adsorption sites and the binding energy obtained from the process. This is because the molecules contain hetero-atoms, such as oxygen and methylene (-CH۲-) functional groups. For PME and flourine for TPE, which serve as the focal point for the selectivity of electron donation and acceptance between the metal and the TPE and PME moieties.

Keywords:

corrosion , Simulation , DTF , chemisorption