Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

Obot I. B., KAYA S., KAYA C., TÜZÜN B.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.80, ss.82-90, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 80
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.physe.2016.01.024
  • Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.82-90
  • Anahtar Kelimeler: Alloy, Modeling studies, Acid inhibition, Monte Carlo simulations, ABSOLUTE ELECTRONEGATIVITY, ELECTROPHILICITY INDEX, CARBON-STEEL, SOFT ACIDS, HARDNESS, AFFINITIES, REACTIVITY
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide (BDTC), 4-(4-bromophenyl)-N'-(4-hydroxybenzylidene)thiazole-2-carbohydrazide (BHTC) recently studied as corrosion inhibitor for steel in acid medium. Electronic parameters relevant to their inhibition activity such as E-HOMO, E-LUMO, Energy gap (Delta E), hardness (eta), softness (sigma), the absolute electronegativity (chi), proton affinity (PA) and nucleophilicity (omega) etc., were computed and discussed. Monte Carlo simulations were applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are in most cases in agreement with experimental results. (C) 2016 Elsevier B.V. All rights reserved.