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
Omar DagdagLaboratory of Agroresources, Polymers and Process Engineering, Department of Chemistry, Faculty of Science, Ibn Tofail University, BP 133, 14000 Kenitra, MoroccoAhmed El HarfiLaboratory of Agroresources, Polymers and Process Engineering, Department of Chemistry, Faculty of Science, Ibn Tofail University, BP 133, 14000 Kenitra, MoroccoM. El GouriLaboratory 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, MoroccoZaki SafiAl Azhar University-Gaza, Chemistry Department, Faculty of Science, P.O Box 1277, Gaza, PalestineRamzi JalghamNuha WazzanKing Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi ArabiaChandrabhan VermaDepartment of Chemistry, Faculty of Natural and Agricultural Sciences, School of Chemical and Physical Sciences, North-West University, Private Bag X2046, Mmabatho 2735, South AfricaEno E. EbensoDepartment of Chemistry, Faculty of Natural and Agricultural Sciences, School of Chemical and Physical Sciences, North-West University, Private Bag X2046, Mmabatho 2735, South AfricaU. Pramod KumarDepartment of Chemistry SRM Research Institute, SRM Institute of Science and Technology, Kattankulathur, Chennai, 603203, India
2019en
ABI
Аннотация
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.
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