Skip to main content
SpringerLink
Log in

The effect of molecular structure on the control of mild steel dissolution in acidic environment: theoretical, experimental and surface probe approach

  • Research Article
  • Published:
Safety in Extreme Environments Aims and scope Submit manuscript

Abstract

In view of the significant inhibiting effect of environmentally friendly compounds, Atovaquone [trans-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy1,4-naphthalenedione (CCHN)] and Proguanil hydrochloride [1-(4-chlorophenyl)-5-isopropylbiguanide hydrochloride (CIBH)] were employed in this work. The inhibitive efficacy of the two compounds was investigated by means of open circuit potential (OCP), electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP), respectively. Both compounds were found to be very potent in slowing the rate of deterioration of mild steel in the studied environment. The inhibitors inhibited both the anodic and cathodic reactions in a mixed-type manner. CCHN, on the other hand, proved to be more effective than CIBH, with a maximum inhibition efficiency of 95.5% compared to CIBH's inhibition efficiency of 89.7%. The obtained result was validated using the Langmuir adsorption isotherm. The theoretical adsorption of the inhibitors on the iron slab cleaved at 110 angle [Fe (110)] surface was evaluated, and CCHN was found to have a higher adsorption strength, correlating with the experimental findings. Surface investigation techniques such as scanning electron microscopy (SEM), electron diffraction X-ray (EDX) and atomic force microscopy (AFM) were used to supplement the experimental and theoretical research. The results of the experiments show that the proposed techniques have the ability to appropriately depict performance indicators within the ranges of the components under consideration. The procedure outlined will aid in the development of a suitable strategy to future tests.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12
Fig. 13
Fig. 14
Fig. 15
Fig. 16
Fig. 17

Similar content being viewed by others

Data avaliability

The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

Abbreviations

AFM:

Atomic force microscopy

AM1:

Austin Model 1

BOP:

Becke One Parameter

CCHN:

[Trans-2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy1,4-naphthalenedione

CIBH:

1-(4-Chlorophenyl)-5-isopropylbiguanide hydrochloride

CPE:

Constant phase element

DFT:

Density functional theory

DNP:

Double numeric plus

DSPP:

Semicore pseudopotentials

EDX:

Energy disperse X-ray

EIS:

Electrochemical impedance spectroscopy

GGA:

Generalised Gradient Approximation

HOMO:

Highest occupied molecular orbital

K:

Kelvin

LUMO:

Lowest unoccupied molecular orbital

NDDO:

Neglect of Diatomic Differential Overlap

NVE:

Constant-volume ensemble

OCP:

Open circuit potential

PAR:

Princeton applied research

PDP:

Potentiodynamic polarization

SCE:

Saturated calomel electrode

SCF:

Self-consistent field

SEM:

Scanning electron microscopy

VAMP:

Voting Agent Model of Preferences

References

  • Pan YC, Wen Y, Xue LY, Guo XY, Yang HF (2012) Adsorption behavior of methimazole monolayers on a copper surface and its corrosion inhibition. J Phys Chem C 116:3532–3538

    Article  Google Scholar 

  • Sastri VS (2011) Green Corrosion Inhibitors: Theory and Practice. John Wiley & Sons Inc., Hoboken

    Book  Google Scholar 

  • Yadav DK, Quraishi MA (2012) Electrochemical investigation of Substituted Pyranopyrazoles Adsorption on Mild Steel in Acid Solution. Ind Eng Chem Res 51(24):8194–8210

    Article  Google Scholar 

  • Gopi D, Sherif EM, Manivannan V, Rajeswari D, Surendiran M, Kavitha L (2014) Corrosion and corrosion inhibition of mild steel in groundwater at different temperatures by newly synthesized benzotriazole and phosphono derivatives. Ind Eng Chem Res 53(11):4286–4294

    Article  Google Scholar 

  • Kumar S, Sharma D, Yadav P, Yadav M (2013) Experimental and quantum chemical studies on corrosion inhibition effect of synthesized organic compounds on N80 steel in hydrochloric acid. Ind Eng Chem Res 52(39):14019–14029

    Article  Google Scholar 

  • Murulana LC, Kabanda MM, Ebenso EE (2015) Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl. Rsc Adv 5(36):28743–28761

    Article  Google Scholar 

  • Saha S, Dutta A, Ghosh P, Sukul D, Banerjee P (2015) Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach. Phys Chem Chem Phys 17(8):5679–5690

    Article  Google Scholar 

  • Oguzie EE, Li Y, Wang FH (2007a) Effect of 2-amino-3-mercaptopropanoic acid (cysteine) on the corrosion behaviour of low carbon steel in sulphuric acid. Electrochim Acta 53(2):909–914

    Article  Google Scholar 

  • Oguzie EE, Li Y, Wang FH (2007b) Effect of surface nanocrystallization on corrosion and corrosion inhibition of low carbon steel: Synergistic effect of methionine and iodide ion. Electrochim Acta 52(24):6988–6996

    Article  Google Scholar 

  • Karthik D, Tamilvendan D, Prabhu GV (2014) Study on the inhibition of mild steel corrosion by 1,3-bis-(morpholin-4-yl-phenyl-methyl)-thiourea in hydrochloric acid medium. J Saudi Chem Soc 18(6):835–844

    Article  Google Scholar 

  • Bereket G, Ogretir C, Yurt A (2001) Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc. J Mol Struct (Theochem) 571:139–145

    Article  Google Scholar 

  • Khalil N (2003) Quantum chemical approach of corrosion inhibition. Electrochim Acta 48:2635–2640

    Article  Google Scholar 

  • Costa JM, Lluch JM (1984) The use of quantum mechanics calculations for the study of corrosion inhibitors. Corros Sci 24:924–933

    Article  Google Scholar 

  • Obi-Egbedi N, Essien K, Obot I, Ebenso E (2011a) 1, 2- Diaminoanthraquinone as corrosion inhibitor for mild steel in hydrochloricacid: weight loss and quantum chemical study. Int J Electrochem Sci 6:913–930

    Google Scholar 

  • Obi-Egbedi N, Obot I, El-Khaiary MI (2011b) Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid. J Mol Struct 1002:86–96

    Article  Google Scholar 

  • Chidiebere MA, Oguzie EE, Li L, Ying L, Fuhui W (2014a) Ascorbic acid as corrosion inhibitor for Q235 mild steel in acidic environments. J Ind and Eng Chem 26:182–192

    Article  Google Scholar 

  • Chidiebere MA, Oguzie EE, Li L, Ying L, Fuhui W (2014b) Corrosion inhibition of Q235 mild steel in 0.5 M H2SO4 solution by phytic acid and synergistic iodide additives. Ind Eng Chem Res 53:7670–7679

    Article  Google Scholar 

  • Guo L, Obot IB, Zheng X, Shen X, Qiang Y, Kaya S (2017a) Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms. Appl Surf Sci 406:301–306

    Article  Google Scholar 

  • Guo L, Qi C, Zheng X, Zhang R, Shen X, Kaya S (2017b) Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe (110) surface using the DFTB method. RSC Adv 7:29042–29050

    Article  Google Scholar 

  • Hammer B, Hansen B, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke- Ernzerhof functionals. Phys Rev B 59:7413

    Article  Google Scholar 

  • Fouda AS, El-Desoky HS, Abdel-Galeil MA, Mansour D (2021) Niclosamide and dichlorphenamide: new and effective corrosion inhibitors for carbon steel in 1M HCl solution. SN Appl Sci 3:287

    Article  Google Scholar 

  • Hameed RSA, Aljohani MM, Essa AB, Khaled A (2021) Electrochemical techniques for evaluation of expired megavit drugs as corrosion inhibitor for steel in hydrochloric acid. Int J Electrochem Sci 16

  • Singh A, Gupta A, Rawat AK, Ansari K, Quraishi M, Ebenso EE (2014) Cimetidine as an effective corrosion inhibitor for mild steel in hydrochloric acid. Int J Electrochem Sci 9:7614–7628

    Google Scholar 

  • Singh AK, Quraishi MA (2011) Adsorption properties and inhibition of mild steel corrosion in hydrochloric acid solution by ceftobiprole. J Appl Electrochem 41(1):7–18

    Article  Google Scholar 

  • Jarvis SP, Taylor S, Baran JD, Thompson D, Saywell A, Mangham B (2015) Physisorption controls the conformation and density of states of an adsorbed porphyrin. J Phys Chem C 119:27982–27994

    Article  Google Scholar 

  • Yesudass S, Olasunkanmi LO, Bahadur I, Kabanda MM, Obot I, Ebenso EE (2016) Experimental and theoretical studies on some selected ionic liquids with different cations/anions as corrosion inhibitors for mild steel in acidic medium. J Taiwan Inst Chem Eng 64:252–268

    Article  Google Scholar 

  • Yurt A, Ulutas S, Dal H (2006) Electrochemical and theoretical investigation on the corrosion of aluminiumin acidic solution containing some Schiff bases. Appl Surf Sci 253:919–925

    Article  Google Scholar 

  • Khaled K, Abdelshafi N, El-Maghraby A, Aouniti A, Al-Mobarak N, Hammouti B (2012) Alanine as corrosion inhibitor for iron in acid medium: a molecular level study. Int J Electrochem Sci 7:12706–12719

    Google Scholar 

  • Schmitti G, Bedbur K (1985) Investigation on structural and electronic effects in acid inhibitors by AC impedance. Werks Korros 36:273–280

    Article  Google Scholar 

  • Quraishi MA, Jamal D (2000) Technical note: CAHMT—a new and eco-friendly acidizing corrosion inhibitor. Corrosion 56:983–985

    Article  Google Scholar 

  • Finšgar M, Fassbender S, Hirth S, Milošev I (2009a) Electrochemical and XPS study of polyethyleneimines of different molecular sizes as corrosion inhibitors for AISI 430 stainless steel in near-neutral chloride media. Mater Chem Phys 116:198–206

    Article  Google Scholar 

  • Finšgar M, Fassbender S, Nicolini F, Milošev I (2009b) Polyethyleneimine as a corrosion inhibitor for ASTM 420 stainless steel in near-neutral saline media. Corros Sci 51:525–533

    Article  Google Scholar 

  • Okafor PC, Oguzie EE, Iniama GE (2008) Corrosion inhibition properties of thiosemicarbazone and semicarbazone derivatives in concentrated acid environment. Glob J Pure Appl Sci 14:89–95

    Google Scholar 

  • Oguzie EE, Adindu CB, Enenebeaku CK (2012) Natural products for materials protection: mechanism of corrosion inhibition of mild steel by acid extracts of Piper guineense. J Phys Chem C 116(25):13603–13615

    Article  Google Scholar 

  • Yadav M, Kumar S, Gope L (2014) Experimental and theoretical study on amino acid derivatives as eco-friendly corrosion inhibitor on mild steel in hydrochloric acid solution. J Adhes Sci Tech 28(11):1072–1089

    Article  Google Scholar 

  • Chidiebere MA, Ogukwe CE, Oguzie KL, Eneh CN, Oguzie EE (2012) Corrosion inhibition and adsorption behavior of Punica granatum extract on carbon steel in acidic environments: experimental and theoretical studies. Ind Eng Chem Res 51:668–677

    Article  Google Scholar 

  • Dubey AK, Singh G (2007) Corrosion inhibition of carbon steel in sulphuric acid solution by using polyethylene glycol methyl ether (PEGME). Port Electrochim Acta 25:221–235

    Article  Google Scholar 

  • Ebenso EE, Oguzie EE (2005) Corrosion inhibition of carbon steel in acidic media by some organic dyes. Mater Lett 59:2163–2165

    Article  Google Scholar 

  • Nwanonenyi SC, Obasi HC, Chidiebere AM (2018) Inhibitive performance of carboxymethyl cellulose and additives on corrosion of carbon steel in acidic and alkaline environments. J Bio Tribo Corrosion 4

  • Simeon CN, Ezeani EO, Chizoba MO, Chidiebere AM, Emeka EO (2021) Protection of carbon steel surface in extreme environment using polymer mixture: effects of time, inhibitor concentration, mixing ratio and synergy. Saf Extreme Environ 2(3):245–258

    Google Scholar 

  • Obot IB, Obi-Egbedi NO (2010) Adsorption properties and inhibition of carbon steel corrosion in sulphuric acid solution by ketoconazole: experimental and theoretical investigation. Corros Sci 52:198–204

    Article  Google Scholar 

  • Umoren SA, Ebenso EE, Okafor PC, Ogbobe O (2006) Water soluble polymers as corrosion inhibitors of carbon steel in acidic medium. Pigment Resin Technol 35(6):346–352

    Article  Google Scholar 

  • Shams A, Yahui Z, Faisal K (2018) electrochemical behavior and analysis of Zn and Zn – Ni alloy anti-corrosive coatings deposited from citrate baths. RSC Adv. 8:28861–28873

    Article  Google Scholar 

  • Gomez B, Likhanova NV, Dominguez-Aguilar MA, Martinez-Palou R, Vela A, Gazquez JL (2006) Quantum chemical study of the inhibitive properties of 2-pyridyl-azoles. J Phys Chem B 110:8928–8934

    Article  Google Scholar 

  • Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. J Am Chem Soc 107:3902–3909

    Article  Google Scholar 

  • Awad MK, Mustafa MR, Elnga MMA (2010) Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface. THEOCHEM 959:66–74

    Article  Google Scholar 

  • Casewit CJ, Colwell KS, Rappe AK (1992) Application of universal force field to main group elements. J Am Chem Soc 114:10046–10053

    Article  Google Scholar 

  • Nwanonenyi SC, Arukalam IO, Obasi HC, Ezeamaku UL, Eze IO, Chukwujike IC, Chidiebere MA (2017) Corrosion inhibitive behavior and adsorption of millet (Panicum miliaceum) starch on carbon steel in hydrochloric acid environment. J Bio Tribo Corros 3:54

    Article  Google Scholar 

  • Oguzie EE, Enenebeaku CK, Akalezi CO, Okoro SC, Ayuk AA, Ejike EN (2010) Adsorption and corrosion-inhibiting effect of Dacryodis edulis extract on low-carbon-steel corrosion in acidic media. J Colloid Interface Sci 349:283–292

    Article  Google Scholar 

  • Obot IB, Obi-Egbedi NO, Eseola AO (2011) Anticorrosion potential of 2-mesityl-1H-imidazo[4,5-f][1,10]-phenanthroline on mild steel in sulfuric acid solution: Experimental and theoretical study. Ind Eng Chem Res 50:2098–2110

    Article  Google Scholar 

Download references

Acknowledgements

Support from the World Bank Africa Centres of Excellence for Impact (ACE Impact) Project (NUC/ES/507/1/304) is gratefully acknowledged.

Author information

Authors and Affiliations

  1. Department of Science Laboratory Technology, Federal University of Technology, PMB 1526, Owerri, Nigeria

    Arinzechukwu M. Chidiebere

  2. Department of Chemistry, Federal University of Technology, PMB 1526, Owerri, Nigeria

    Alisa Christopher, Ali Bilar, Christogonus Akalezi & Emeka Oguzie

  3. Department of Polymer, Federal University of Technology, PMB 1526, Owerri, Nigeria

    Simeon Nwanonenyi

  4. Corrosion and Materials Protection Division, CSIR-Central Electrochemical Research Institute, Karaukudi, 630003, Tamil Nadu, India

    Valentine Chikaodili Anadebe

  5. Department of Chemical Engineering, Alex Ekwueme Federal University Ndufu Alike, Ebonyi State, Nigeria

    Valentine Chikaodili Anadebe

  6. Institute of Metal Research, Chinese Academy of Sciences, 62 Wencui Road, Shenyang, 110016, China

    Demian Njoku

  7. Africa Centre of Excellence in Future Energies and Electrochemical Systems, Federal University of Technology, PMB 1526, Owerri, Nigeria

    Arinzechukwu M. Chidiebere, Alisa Christopher, Simeon Nwanonenyi, Demian Njoku, Christogonus Akalezi & Emeka Oguzie

Authors
  1. Arinzechukwu M. Chidiebere
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Alisa Christopher
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Ali Bilar
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Simeon Nwanonenyi
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Valentine Chikaodili Anadebe
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Demian Njoku
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Christogonus Akalezi
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Emeka Oguzie
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Arinzechukwu M. Chidiebere.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Rights and permissions

Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Chidiebere, A.M., Christopher, A., Bilar, A. et al. The effect of molecular structure on the control of mild steel dissolution in acidic environment: theoretical, experimental and surface probe approach. Saf. Extreme Environ. 4, 211–229 (2022). https://doi.org/10.1007/s42797-022-00062-4

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s42797-022-00062-4

Keywords

Search

Navigation