title: Porphyrins as Corrosion Inhibitors for N80 Steel in 3.5% NaCl Solution: Electrochemical, Quantum Chemical, QSAR and Monte Carlo Simulations Studies.
abstract: The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin (T4PP), 4,4',4″,4‴-(porphyrin-5,10,15,20-tetrayl)tetrakis(benzoic acid) (THP) and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP) was studied using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, scanning electrochemical microscopy (SECM) and scanning electron microscopy (SEM) techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR) were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
authors: State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, Sichuan, China. vishisingh4uall@gmail.com.|Department of Chemistry, LFTS, Lovely Professional University, Phagwara, Punjab 144402, India. vishisingh4uall@gmail.com.
authors: Ambrish
authors: A
authors: Singh
authors: State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, Sichuan, China. yhlin28@163.com.
authors: Yuanhua
authors: Y
authors: Lin
authors: Department of Chemistry, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India. maquraishi.apc@itbhu.ac.in.
authors: Mumtaz A
authors: MA
authors: Quraishi
authors: Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife 220005, Nigeria. waleolasunkanmi@gmail.com.|Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. waleolasunkanmi@gmail.com.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. waleolasunkanmi@gmail.com.
authors: Lukman O
authors: LO
authors: Olasunkanmi
authors: Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. fomololaesther@yahoo.com.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. fomololaesther@yahoo.com.
authors: Omolola E
authors: OE
authors: Fayemi
authors: Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. sasikumar.phd@gmail.com.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. sasikumar.phd@gmail.com.
authors: Yesudass
authors: Y
authors: Sasikumar
authors: Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. ramaganthanbaskar@gmail.com.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. ramaganthanbaskar@gmail.com.
authors: Baskar
authors: B
authors: Ramaganthan
authors: Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. bahadur.indra@gmail.com.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. bahadur.indra@gmail.com.
authors: Indra
authors: I
authors: Bahadur
authors: Center of Research Excellence in Corrosion, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia. proffoime@yahoo.com.
authors: Ime B
authors: IB
authors: Obot
authors: Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife 220005, Nigeria. sadekpreto@gmail.com.|Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. sadekpreto@gmail.com.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. sadekpreto@gmail.com.
authors: Abolanle S
authors: AS
authors: Adekunle
authors: Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. Mwadham.Kabanda@nwu.ac.za.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. Mwadham.Kabanda@nwu.ac.za.
authors: Mwadham M
authors: MM
authors: Kabanda
authors: Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. Eno.Ebenso@nwu.ac.za.|Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa. Eno.Ebenso@nwu.ac.za.
authors: Eno E
authors: EE
authors: Ebenso
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D003343:Corrosion; D058266:Dielectric Spectroscopy; D004563:Electrochemistry; D004583:Electrons; D008855:Microscopy, Electron, Scanning; D009010:Monte Carlo Method; D011166:Porphyrins / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012965:Sodium Chloride / Q000737:chemistry*; D012996:Solutions; D013232:Steel / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D011166:Porphyrins; D012996:Solutions; D013232:Steel; D012965:Sodium Chloride
keywords: EIS; Monte Carlo simulations; N80 steel; QSAR; SECM; SEM; polarization; porphyrins; quantum chemical studies