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

doi:10.1016/j.heliyon.2019.e01340

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

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

Authors

Omar Dagdag¹, Ahmed El Harfi¹, Mustapha El Gouri², Zaki Safi³, Ramzi T T Jalgham⁴, Nuha Wazzan⁵, Chandrabhan Verma^{6

7}, E E Ebenso^{6

7}, U Pramod Kumar⁸

Affiliations

¹ Laboratory of Agroresources, Polymers and Process Engineering, Department of Chemistry, Faculty of Science, Ibn Tofail University, BP 133, 14000 Kenitra, Morocco.
² 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.
³ Al Azhar University-Gaza, Chemistry Department, Faculty of Science, P.O Box 1277, Gaza, Palestine.
⁴ Department of Oil and Gas, Faculty of Engineering, Bani Walid University, Bani Walid, Libya.
⁵ King Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi Arabia.
⁶ Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Natural and Agricultural Sciences, North-West University, Private Bag X2046, Mmabatho, 2735, South Africa.
⁷ Department of Chemistry, Faculty of Natural and Agricultural Sciences, School of Chemical and Physical Sciences, North-West University, Private Bag X2046, Mmabatho 2735, South Africa.
⁸ Department of Chemistry SRM Research Institute, SRM Institute of Science and Technology, Kattankulathur, Chennai, 603203, India.

Abstract

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 (10^-3M) is 99% of HMC at 298 K. The corrosion inhibition efficiency at 10^-3 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.

Keywords: Inorganic chemistry; Materials chemistry; Theoretical chemistry.