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Comparative studies of some heterocyclic compounds as corrosion inhibitors of copper in phosphoric acid media

Lashgari, M ; Sharif University of Technology | 2010

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  1. Type of Document: Article
  2. DOI: 10.1080/00986441003622887
  3. Publisher: 2010
  4. Abstract:
  5. Corrosion inhibition properties of some heterocyclic compounds (3-mercapto 1,2,4 triazole, benzotriazole, thiophene, and tetra hydro-thiophene) in Cu/H3PO4 medium were investigated theoretically and experimentally via cluster/polarized continuum and gravimetric approaches. Second-order Møller-Plesset perturbation and density functional theories were applied, and the electronic chemical potential, molecular softness, and extent of charge transfer were determined for inhibitor molecules at the metal/solution interface. Good correlations were observed for both theories between the calculated quantities and experimental data. To reveal the quality of metal-inhibitor interactions, comprehensive analyses were carried out on various active centers of the compounds. It was concluded that the interactions are mostly physical, and the molecules with less electron-inducing effect act more efficiently
  6. Keywords:
  7. Copper corrosion inhibitors ; DFT ; Heterocyclic compounds ; Metal/inhibitor interactions ; MP2 ; Active center ; Benzotriazoles ; Cluster/polarized continuum model ; Comparative studies ; Comprehensive analysis ; Continuum model ; Corrosion inhibition ; Electronic chemical potential ; Experimental data ; Good correlations ; Gravimetric approach ; Heterocyclic compound ; Inhibitor molecules ; Second orders ; Charge transfer ; Continuum mechanics ; Copper ; Copper corrosion ; Corrosion prevention ; Corrosion resistance ; Density functional theory ; Ion exchange ; Phosphoric acid ; Thiophene ; Corrosion inhibitors
  8. Source: Chemical Engineering Communications ; Volume 197, Issue 10 , 2010 , Pages 1303-1314 ; 00986445 (ISSN)
  9. URL: http://www.tandfonline.com/doi/abs/10.1080/00986441003622887