Asif Mohammad, Korlapati N V Saidileep, Khan Faisal, Hawboldt Kelly, Caines Susan
Centre for Risk, Integrity, and Safety Engineering (C-RISE), Faculty of Engineering and Applied Science, Memorial University of Newfoundland, St. John's, NL A1B 3X5, Canada.
Mary Kay O'Connor Process Safety Center (MKOPSC), Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843-3122, United States.
ACS Omega. 2024 Sep 3;9(37):38722-38732. doi: 10.1021/acsomega.4c04651. eCollection 2024 Sep 17.
Four sulfonamide-type microbial inhibitors were studied using density functional theory (DFT) to assess their effectiveness in controlling microbial corrosion. The experimental techniques (FTIR, SEM, EIS, EFM, and AFM) are beneficial for measuring properties such as chemical composition, bond formation, electrochemical behavior, and surface topography; however, DFT can be useful as a new method for understanding microbial corrosion. Sulfacetamide (SFC), sulfamerazine (SFM), sulfapyridine (SFP), and sulfathiazole (SFT) uniformly adsorb onto the iron surface and block the active site, reducing the corrosion rate. To study the effect on microbial activity, a 0.6 eV electric field was applied. The absolute increase in the interaction energy indicates that sulfonamides are effective microbial inhibitors. Electronic SFC, SFM, SFP, and SFT descriptors agree with the experimental inhibition efficiency. The shift of the density of state (DOS) toward a low energy level for sulfonamides indicates the stabilization of these molecules at the Fe (100) surface. The population analysis combined with atomic and molecular parameters further explains the anticorrosive mechanism of sulphonamides.
使用密度泛函理论（DFT）研究了四种磺胺类微生物抑制剂，以评估它们在控制微生物腐蚀方面的有效性。实验技术（傅里叶变换红外光谱法（FTIR）、扫描电子显微镜（SEM）、电化学阻抗谱（EIS）、电子力显微镜（EFM）和原子力显微镜（AFM））有助于测量诸如化学成分、键形成、电化学行为和表面形貌等性质；然而，DFT作为一种理解微生物腐蚀的新方法可能会很有用。磺胺醋酰（SFC）、磺胺甲基嘧啶（SFM）、磺胺吡啶（SFP）和磺胺噻唑（SFT）均匀吸附在铁表面并阻断活性位点，从而降低腐蚀速率。为了研究对微生物活性的影响，施加了0.6电子伏特的电场。相互作用能的绝对增加表明磺胺类化合物是有效的微生物抑制剂。电子SFC、SFM、SFP和SFT描述符与实验抑制效率一致。磺胺类化合物的态密度（DOS）向低能级的移动表明这些分子在Fe（100）表面的稳定性。结合原子和分子参数的布居分析进一步解释了磺胺类化合物的抗腐蚀机理。
