Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Microbial corrosion poses significant challenges in various industrial applications.
• Traditional experimental methods for studying corrosion have limitations in elucidating molecular mechanisms.
• Density Functional Theory (DFT) offers a complementary approach to understand corrosion inhibition at the atomic level.

Purpose of the Study:

• To investigate the efficacy of four sulfonamide derivatives as microbial corrosion inhibitors for iron surfaces.
• To elucidate the adsorption mechanism and electronic properties of sulfonamides on the Fe (100) surface using DFT.
• To correlate computational findings with experimental observations of corrosion inhibition.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to study sulfacetamide (SFC), sulfamerazine (SFM), sulfapyridine (SFP), and sulfathiazole (SFT).
• Analysis included interaction energy, electronic descriptors, density of states (DOS), and population analysis.
• An electric field of 0.6 eV was applied to simulate conditions affecting microbial activity.

Main Results:

• Sulfonamides uniformly adsorb onto the iron surface, blocking active sites and reducing corrosion rates.
• Increased interaction energy confirmed the effectiveness of sulfonamides as microbial inhibitors.
• DFT electronic descriptors aligned with experimental inhibition efficiency data.
• DOS shifts indicated sulfonamide stabilization on the Fe (100) surface.

Conclusions:

• Sulfonamide-type compounds are effective microbial corrosion inhibitors for iron.
• DFT provides valuable insights into the adsorption behavior and anticorrosive mechanisms of these inhibitors.
• The study validates the use of computational methods to predict and understand corrosion inhibition.