Quantum chemical and molecular dynamics simulation approach to investigate adsorption behaviour of organic azo dyes on TiO2 and ZnO surfaces

Mandal S., Zamindar S., Sarkar S., Murmu M., Guo L., KAYA S., ...Daha Fazla

JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, cilt.37, sa.10, ss.1649-1665, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 37 Sayı: 10
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1080/01694243.2022.2086199
  • Dergi Adı: JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.1649-1665
  • Anahtar Kelimeler: Corrosion inhibition, Organic azo-dye, Adsorption and interaction energy, Density functional theory, Molecular dynamic simulation, DENSITY-FUNCTIONAL THEORY, CORROSION-INHIBITORS, MILD-STEEL, THEORETICAL EVALUATION, METAL-ION, DERIVATIVES, DFT, MECHANISM, ALUMINUM, TITANIUM
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Quantum chemical approaches are very much significant in the field of corrosion chemistry to understand the structure-property relationship of various organic molecules as corrosion inhibitors. Here is the adsorption behavior of three organic azo-dyes, viz. 6-((4-(diethylamino)-2-methylphenyl)diazenyl)benzo[de]isochromene-1,3-dione (named as Dye-1); 4-[6-[2-[4-(N,N-Diethylamino)-2-methylphenyl]diazenyl]-1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl]-N-(2-thiazolyl)benzenesulfonamide (named as Dye-2); 4-[6-[2-[4-(N,N-Diethylamino)-2-methylphenyl]diazenyl]1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl]-N-(2-pyrimidinyl)benzenesulfonamide (named as Dye-3) on the rutile TiO2 and ZnO surfaces have been explored via quantum chemical approach, i.e. density functional theory (DFT), local reactive sites analysis and molecular dynamic (MD) simulation studies. Global relativities of the dye molecules have been explored by calculating the energy of the frontier molecular orbitals, energy difference (Delta Epsilon), electronegativity (chi), electron affinity (A), softness (sigma), and hardness (eta) like quantum chemical parameters. Furthermore, MD simulation study has been performed to comprehend the adsorption behaviour as well as the adsorption configuration of three selective dye molecules on TiO2 and ZnO surfaces mimicking the real adsorption and surface protection phenomenon.