Experimental and quantum chemical calculations on corrosion inhibition of mild steel by two furan derivatives

• Main Authors: Al Fakih, A. M., Abdallah, H. H., Maarof, H., Aziz, M.
• Format: Article
• Language: English
• Published: Penerbit UTM Press 2016
• Subjects: QD Chemistry
• Online Access: http://eprints.utm.my/id/eprint/74615/1/MadzlanAziz2016_ExperimentalandQuantumChemicalCalculations.pdf; http://eprints.utm.my/id/eprint/74615/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-84976505640&doi=10.11113%2fjt.v78.9242&partnerID=40&md5=e672c9600242ba414eb8ed596a2473d8
• Institution: Universiti Teknologi Malaysia

Two furan derivatives namely 5-methylfurfurylamine (MFA) and furfurylamine (FAM) were investigated as corrosion inhibitors for mild steel in 1 M HCl. The corrosion inhibition efficiencies (IE) were measured at 0.005M of the inhibitors using electrochemical potentiodynamic polarization measurements. The studied furan derivatives inhibit mild steel corrosion in acidic medium. The MFA shows higher inhibition efficiency of 84.77% compared to FAM of 41.75%. Quantum chemical calculations were performed at the B3LYP/6-311++G(d,p) level of density functional theory (DFT). Several quantum parameters were calculated to study the correlation between the molecular structures and the corrosion inhibition performance of the inhibitors. The MFA inhibitor shows higher HOMO energy, softness (S), fraction of electrons transferred (ΔN), and lower energy gap (ΔE) compared to the FAM. This result indicates a better corrosion inhibition performance of the MFA inhibitor. The results show that the calculated values of the quantum parameters using DFT calculations are consistent with the experimental findings.