(E)-2-styryl-1H-benzo[d]imidazole as novel green corrosion inhibitor for carbon steel: Experimental and computational approach

Vandana Srivastava, Mohammad Salman, Dheeraj Singh Chauhan, Safwat Abdel-Azeim, M. A. Quraishi

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

A new green corrosion inhibitor (E)-2-styryl-1H-benzo[d]imidazole (STBim) was synthesized in a facile single step reaction from cinnamaldehyde and o-phenylenediamine. The STBim molecule showed a high LD50 value of 2000 mg/kg and satisfactorily fulfilled several green chemistry metrics indicating its environmentally benign nature. STBim was, for the first time, evaluated as an inhibitor for corrosion of carbon steel in 15% HCl. The STBim produced a remarkable efficiency of 98% at optimum dosage of 200 mgL−1. The adsorption of STBim followed the Langmuir isotherm, with the efficiency increasing with a rise in the inhibitor dose. Impedance measurements supported a betterment in the capacitive behavior with the corrosion inhibitor. The inhibitor exhibited a mixed type behavior as visualized from the potentiodynamic polarization (PDP) studies, with a cathodic predominance. A detailed computational study via density functional theory (DFT) simulations revealed that the inhibitor adsorbed on the carbon steel mainly in the protonated form. Calculations of the work function indicate that the protonated form resulted in a shift of 3.46 eV of the workfunction of steel. This shift in the work function presumably is due to the stabilization of the valence band of the metal surface.
Original languageEnglish (US)
Pages (from-to)115010
JournalJournal of Molecular Liquids
Volume324
DOIs
StatePublished - Jan 12 2021
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-14
Acknowledgements: Mohammad Salman gratefully acknowledges the Ministry of Human Resource and Development (MHRD), India, for financial assistance. SA thanks the Supercomputer Shaheen at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia, for the permission to use its computational resources.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • Materials Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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