Comparative study of skimmianine as an adsorptive inhibitor on Al (110) and Fe(111) crystal surface, using DFT and simulation method

Aluminum and iron are very significant industrial materials that are used to makeeverything from car bodies to roofing sheets. despite forming a layer ofprotection to prevent corrosion, they are still susceptible to corrosion in someenvironments. using the local density function b3lyp under constrained spinpolarization dnp+ basis in aqueous solution, a theoretical study on the corrosioninhibition of the two metals, aluminum and iron, was conducted in an effort toprotect these metals. the goal was to obtain the stable geometry of the moleculeskimmianine. 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 inhibitormolecule and the iron surface. as a result, it was determined that chemisorptionwas seen on the surface of the fe crystal, while physisorption was described asthe mode of interaction between the molecule and al. according to the results ofthe fukui functions, the heteroatoms in the molecule, such as the nitrogen,oxygen, and methylene (-ch2-) functional groups, may act as the focal point forthe selectivity of electron donation and acceptance between the metal and theskimmianine molecule. according to information on bond length and angle, themolecule was tetragonal planar on the surfaces of the aluminum and iron crystals.