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

Koray Sayın; Duran Karakaş

EN

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

Abstract

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.

Keywords

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

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Koray Sayın

Duran Karakaş

Publication Date

April 30, 2017

Submission Date

June 5, 2017

Acceptance Date

-

Published in Issue

Year 2017 Volume: 6 Number: 1

IZ

https://izlik.org/JA62NT85RA

APA

Sayın, K., & Karakaş, D. (2017). Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors. Journal of New Results in Science, 6(1), 20-31. https://izlik.org/JA62NT85RA

AMA

1.Sayın K, Karakaş D. Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors. JNRS. 2017;6(1):20-31. https://izlik.org/JA62NT85RA

Chicago

Sayın, Koray, and Duran Karakaş. 2017. “Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors”. Journal of New Results in Science 6 (1): 20-31. https://izlik.org/JA62NT85RA.

EndNote

Sayın K, Karakaş D (April 1, 2017) Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors. Journal of New Results in Science 6 1 20–31.

IEEE

[1]K. Sayın and D. Karakaş, “Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors”, JNRS, vol. 6, no. 1, pp. 20–31, Apr. 2017, [Online]. Available: https://izlik.org/JA62NT85RA

ISNAD

Sayın, Koray - Karakaş, Duran. “Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors”. Journal of New Results in Science 6/1 (April 1, 2017): 20-31. https://izlik.org/JA62NT85RA.

JAMA

1.Sayın K, Karakaş D. Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors. JNRS. 2017;6:20–31.

MLA

Sayın, Koray, and Duran Karakaş. “Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors”. Journal of New Results in Science, vol. 6, no. 1, Apr. 2017, pp. 20-31, https://izlik.org/JA62NT85RA.

Vancouver

1.Koray Sayın, Duran Karakaş. Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors. JNRS [Internet]. 2017 Apr. 1;6(1):20-31. Available from: https://izlik.org/JA62NT85RA