Corrosion Inhibition of Iron Using Silicate Base Molecules: A Computational Study
Publish place: Advanced Journal of Chemistry-Section A، Vol: 6، Issue: 4
Publish Year: 1402
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_AJCS-6-4_001
تاریخ نمایه سازی: 29 شهریور 1402
Abstract:
The compounds in this research work were studied theoretically using computational methods to analyze the inhibition of the following compounds of silicate-based obtained from Tapinanthus Globiferus. Arsenous acid, tris(trimethylsilyl)ester, Cyclotrisiloxane, hexamethyl- and Silicic acid, diethyl bis(trimethylsilyl)ester on Fe surface as Parameters were studied using quantum chemical method through DFT and molecular dynamic simulations. Mild steel Fe (۱۱۱) was used due to its respective close-packed and dense atoms on the surface. The Fukui function and the local and global reactivity were calculated to give the molecule's reactivity. Based on the values of calculated adsorption and binding energies. The mechanism of the molecules was inferred to exhibit Physisorption on the Fe surface.
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Authors
Usman Shehu
Department of Pure and Industrial Chemistry, Faculty of Physical Sciences, Bayero University, Kano, Nigeria
Bishir Usman
Department of Pure and Industrial Chemistry, Faculty of Physical Sciences, Bayero University, Kano, Nigeria
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