Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors

Yıl 2017, Cilt: 6 Sayı: 1, 20 - 31, 30.04.2017

Koray Sayın , Duran Karakaş

Öz

Some electronic structure
descriptors are calculated by using HF and MP2 which are ab-initio methods and B3LYP
method with SDD, SDDALL, CEP-4G, CEP-31G, CEP-121G and QZVP basis sets in vacuo
and water for CO₃^2-, HCO₃^-, H₂CO₃,
SO₄^2-, HSO₄^-, H₂SO₄,
PO₄^3-, HPO₄^2-, H₂PO₄^-
and H₃PO₄ which are used as inorganic corrosion
inhibitors. In a summary, MP2/SDDALL level in water is found as the best level.
The active sites of these inhibitors are determined by natural bond orbital
(NBO) charge analyses, molecular orbital character analysis, proton affinity of
mentioned inhibitors and Fukui functions. According to the fraction of
electrons transferred, the inhibition efficiency ranking is found as CO₃^2-
> PO₄^3- > HPO₄^2- > HCO₃^-
> SO₄^2- > H₂PO₄^-
> H₂CO₃ > HSO₄^- > H₃PO₄
> H₂SO₄ in MP2/SDDALL level in water.

Anahtar Kelimeler

Inorganic Compounds, Ab initio and DFT calculations, Computational Techniques, Corrosion Inhibitors.

Kaynakça

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