Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms

Guo, Lei; Obot, I.B.; Zheng, Xiaofeng; Shen, Xun; Qiang, Yujie; Kaya, Savaş; Kaya, Cengiz

doi:10.1016/j.apsusc.2017.02.134

Cited by 366 publications

(112 citation statements)

References 38 publications

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“…The HOMO and LUMO values are very important in predicting chemical descriptors such as the HOMO‐LUMO gap and the electron affinity (EA) . A small ΔEL‐H gap denotes the better reactivity of the formed complex, while a larger ΔEL‐H gap value signifies better thermodynamic stability . The Fe 3+ complexes have larger ΔEL‐H values compared to their Fe 2+ counterparts, with Fe 3+ ‐ DTPA having the highest value of 9.882e −19 J (Table ).…”

Section: Resultsmentioning

confidence: 99%

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

et al. 2019

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Quantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are considered in this work. The complexes showed a coordination number of 5, 6, and 7 for Fe 2þ and Fe 3þ ions with HEDTA, EDTA, and DTPA, respectively. However, regarding EDTA, Fe 3þ could coordinate with an additional water molecule and form a seven-coordinate complex. The calculated binding energies agreed with the experimental stability constants of the chelators in the order DTPA > EDTA > HEDTA for both Fe 2þ /Fe 3þ complexes. The binding free energies showed a spontaneous reaction with Fe 3þ having a stronger binding affinity than Fe 2þ due to electrostatic forces. This investigation provides insights regarding how chelators that are applied in iron sulphide scale removal may be designed by increasing the number of nitrogen atoms to above the number of carboxylate groups.

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Section: Resultsmentioning

confidence: 99%

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

et al. 2019

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“…This simultaneously prevented the corrosion reactions at the cathode area and anode area. Afterward, the chemical adsorption of the PASP‐Thr inhibitors on the surface of carbon steel will take place in the anode area through forming complexes between lone pairs of electrons on atoms (N, O) of the PASP‐Thr and vacant d‐orbitals of iron . Then, the changes of the reactions at the anode area occurred as follows:

Fe \to {Fe}^{2 +} + 2 e^{-}

{Fe}^{2 +} + PA ‐ T_{(ad)} \to {([], Fe \dots PA ‐ normalT)}^{2 +}_{(ad)}

where [Fe···PA‐T] 2+ (ad) represents the formation of complexes at the interface.…”

Section: Resultsmentioning

confidence: 99%

Corrosion inhibition performance of threonine‐modified polyaspartic acid for carbon steel in simulated cooling water

Chen

Cai

Han

et al. 2018

J of Applied Polymer Sci

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Green polymers as corrosion inhibitors are gradually used to protect metal in solution environment. A polyaspartic acid threonine derivative (PASP-Thr) was synthesized and its structure was characterized by Fourier transform infrared (FTIR) spectroscopy and nuclear magnetic resonance. The corrosion inhibition effect of polyaspartic acid (PASP) and PASP-Thr on carbon steel in simulated cooling water was investigated by weight loss tests and electrochemical measurements. Experimental results show PASP-Thr as a mixedtype inhibitor exhibits higher corrosion inhibition efficiency than PASP, and the inhibition efficiency of PASP-Thr reached 93.06% at the dosage was 200 mg L −1 . The carbon steel surface in different situations was analyzed using atomic force microscope, scanning electronic microscope/energy dispersive X-ray, and FTIR, demonstrates the formation of a protective film on carbon steel surface. The inhibition effect of PASP-Thr was primarily attributed to the protective film formed on steel surface by physical and chemical adsorption. Moreover, quantum chemical calculation elaborated the relationship between the inhibition efficiency and the PASP-Thr molecular structure.

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“…layer of organic compounds that reside in the Theobroma cacao peels extract forming a bond with the atoms on the steel surface [21]. Fig.…”

Section: Analysis Of Xrd Characterization Resultsmentioning

confidence: 99%

Synthesis of Cuprum (Cu) Layer by Electrodeposition Method with Theobroma cacao Peels as Corrosion Protector of Steel

Tissos

Yetri

Dahlan

2018

International Journal on Advanced Science, Engineering and Information Technology

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Corrosion is a natural phenomenon that can not be prevented the process of occurrence, but the timing may be delayed.Various efforts have been made in reducing the impact of losses caused by corrosion. One such effort is to coat the metal surface with a thin layer. As well as other efforts is to use an inhibitor. Efforts have been made to reduce the impact of corrosion loss by synergizing surface coating and using of inhibitors. Deposition of a thin layer of Cu using electrodeposition method with 0.05 M CuSO4.5H2O electrolyte solution and addition of inhibitor of Theobroma cacao peels extract. In this research has been done some variation that is variation of electrodeposition time and variation of concentration of inhibitor of Theobroma cacao peels extract. Scanning Electron Microscope (SEM) characterization shows electrodeposition of a thin layer of Cu for three minutes, a voltage of three volts, and with the addition of an inhibitor of Theobroma cacao peels extract 1% producing a smooth, homogeneous and more uniform surface morphology. Based on the result of characterization with X-Ray Diffraction (XRD) obtained steel surface at electrodeposition with the addition of an inhibitor of Theobroma cacao peels extract, there are sharper peaks of Cu. Based on the corrosion test obtained value of Inhibition Efficiency inhibitor of Theobroma cacao peels extract amounted to 69.4% with the addition of 1%, and 81.9% with the addition of inhibitor 1.5%. Based on this, inhibitor of Theobroma cacao peels extract can reduce the attack rate of corrosion on the steel surface in corrosive media HCl 1N.

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Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms

Cited by 366 publications

References 38 publications

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

Corrosion inhibition performance of threonine‐modified polyaspartic acid for carbon steel in simulated cooling water

Synthesis of Cuprum (Cu) Layer by Electrodeposition Method with Theobroma cacao Peels as Corrosion Protector of Steel

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Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms

Cited by 366 publications

References 38 publications

Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells

Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells

Corrosion inhibition performance of threonine‐modified polyaspartic acid for carbon steel in simulated cooling water

Synthesis of Cuprum (Cu) Layer by Electrodeposition Method with Theobroma cacao Peels as Corrosion Protector of Steel

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Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells