六（3-甲氧基丙-1,2-二醇）环三磷腈化合物在3%氯化钠介质中对碳钢的防腐性能：重量法、电化学、密度泛函理论和蒙特卡罗模拟研究

Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies.

作者信息

Dagdag Omar, El Harfi Ahmed, El Gouri Mustapha, Safi Zaki, Jalgham Ramzi T T, Wazzan Nuha, Verma Chandrabhan, Ebenso E E, Pramod Kumar U

机构信息

Laboratory of Agroresources, Polymers and Process Engineering, Department of Chemistry, Faculty of Science, Ibn Tofail University, BP 133, 14000 Kenitra, Morocco.

Laboratory of Process, Renewable Energy and Environment, Department of Process Engineering, Height School of Technology, Sidi Mohammed Ben Abdallah University, P.O. Box 2427, 30000, Fez, Morocco.

出版信息

Heliyon. 2019 Mar 14;5(3):e01340. doi: 10.1016/j.heliyon.2019.e01340. eCollection 2019 Mar.

The corrosion inhibition performance of Hexa (3-methoxy propan-1,2 diol) cyclotriphosphazene (HMC) on carbon steel in 3% NaCl solution was investigated by weight loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) measurements, Density functional theory (DFT) and Monte Carlo (MC) simulation. The corrosion inhibition efficiency at optimum concentration (10M) is 99% of HMC at 298 K. The corrosion inhibition efficiency at 10 M decreases with increase in temperature. The adsorption of HMC on the surface of carbon steel obeyed Langmuir isotherm. Potentiodynamic polarization study confirmed that inhibitor anodic-type. DFT and Monte Carlo (MC) simulations based computational approaches were under taken to support the experimental findings. DFT studies revealed that HMC interact with metallic surface through donor-acceptor interactions in which the anionic parts act as electron donor (HOMO) and cationic parts behaved as electron acceptor (LUMO). The MC simulations study showed that studied HMC adsorb spontaneously on Fe (110) surface.

通过失重法（WL）、动电位极化法（PDP）、电化学阻抗谱（EIS）测量、密度泛函理论（DFT）和蒙特卡罗（MC）模拟，研究了六（3 - 甲氧基 - 1,2 - 丙二醇）环三磷腈（HMC）在3%氯化钠溶液中对碳钢的缓蚀性能。在298 K时，最佳浓度（10M）下HMC的缓蚀效率为99%。10 M时的缓蚀效率随温度升高而降低。HMC在碳钢表面的吸附符合朗缪尔等温线。动电位极化研究证实该缓蚀剂为阳极型。采用基于DFT和蒙特卡罗（MC）模拟的计算方法来支持实验结果。DFT研究表明，HMC通过供体 - 受体相互作用与金属表面相互作用，其中阴离子部分作为电子供体（最高占据分子轨道），阳离子部分作为电子受体（最低未占分子轨道）。MC模拟研究表明，所研究的HMC自发吸附在Fe(110)表面。