Comparative study of skimmianine as an adsorptive inhibitor on Al (۱۱۰) and Fe (۱۱۱) crystal surface, using DFT and simulation method

Aluminum and iron are very significant industrial materials that are used to make everything from car bodies to roofing sheets. Despite forming a layer of protection to prevent corrosion, they are still susceptible to corrosion in some environments. Using the local density function B۳LYP under constrained spin polarization DNP+ basis in aqueous solution, a theoretical study on the corrosion inhibition of the two metals, aluminum and iron, was conducted in an effort to protect these metals. The goal was to obtain the stable geometry of the molecule skimmianine. These parameters included the (+) electron accepting power and (-) electron donating power as well as the energy gap (E), electronegativity (E), global hardness (E), and fraction of electron transfer (N) between the inhibitor molecule and the iron surface. As a result, it was determined that chemisorption was seen on the surface of the Fe crystal, while physisorption was described as the mode of interaction between the molecule and Al. According to the results of the Fukui functions, the heteroatoms in the molecule, such as the nitrogen, oxygen, and methylene (-CH۲-) functional groups, may act as the focal point for the selectivity of electron donation and acceptance between the metal and the skimmianine molecule. According to information on bond length and angle, the molecule was tetragonal planar on the surfaces of the aluminum and iron crystals.

Keywords:

skimmianine , chemisorption , Al (۱۱۰) , Fe (۱۱۱)