Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations

Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations

Mild steel corrosion caused by exposure to the hydrochloric acid solution is a major problem affecting a wide range of industries. Iraq is an oil-producing country, and erosion is responsible for a significant amount of total operating expenses and is a potential natural hazard associated with oil p...

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Autor principal: Ahmed Alamiery
Formato: article
Lenguaje:EN
Publicado: KeAi Communications Co., Ltd. 2021
Materias:
Phenylamino
Corrosion inhibitor
Weight loss
DFT
Langmuir
Materials of engineering and construction. Mechanics of materials
TA401-492
Energy conservation
TJ163.26-163.5
Acceso en línea:https://doaj.org/article/6d5e8c7a0cfd4f28a4f789bebd83c741
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spelling oai:doaj.org-article:6d5e8c7a0cfd4f28a4f789bebd83c7412021-11-30T04:17:18ZCorrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations2589-299110.1016/j.mset.2021.09.002https://doaj.org/article/6d5e8c7a0cfd4f28a4f789bebd83c7412021-01-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2589299121000422https://doaj.org/toc/2589-2991Mild steel corrosion caused by exposure to the hydrochloric acid solution is a major problem affecting a wide range of industries. Iraq is an oil-producing country, and erosion is responsible for a significant amount of total operating expenses and is a potential natural hazard associated with oil production as well as its transportation operations. The novelty of this work is to study the protective response of the synthesized 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole (NPOPO) which was analysed analytically on the corrosion of mild steel in 1.0 M hydrochloric acid using gravimetric and thermometric techniques. To compare the examined NPOPO electronic structure parameters with the inhibitive performance (IE%) value, the quantum chemical calculations were investigated. Quantum chemical parameters such as Frontier Molecular Orbitals (HOMO and LUMO), the energy gap (ΔE = ELUMO-EHOMO), electronegativity, chemical softness, hardness, and the number of electron transfers (ΔN) were determined and explained. The sites having nitrogen atoms are the most probable positions for coordination covalently with the iron atoms on the surface of mild steel (MS) by donating electrons to unoccupied d-orbitals of Fe atoms. The tested inhibitor obeyed the Langmuir adsorption isotherm model. Thermodynamic parameters such as activation energy (Ea), enthalpy of activation (ΔH∗), the entropy of activation (ΔS∗), and energy of adsorption (ΔGadso) at temperatures 303, 313, 323, and 333 K were evaluated and discussed. The DFT findings as agreeable with experimental outcomes revealed that the investigated NPOPO is an efficient inhibitor for mild steel corrosion in HCl medium.Ahmed AlamieryKeAi Communications Co., Ltd.articlePhenylaminoCorrosion inhibitorWeight lossDFTLangmuirMaterials of engineering and construction. Mechanics of materialsTA401-492Energy conservationTJ163.26-163.5ENMaterials Science for Energy Technologies, Vol 4, Iss , Pp 398-406 (2021)
institution DOAJ
collection DOAJ
language EN
topic Phenylamino
Corrosion inhibitor
Weight loss
DFT
Langmuir
Materials of engineering and construction. Mechanics of materials
TA401-492
Energy conservation
TJ163.26-163.5
spellingShingle Phenylamino
Corrosion inhibitor
Weight loss
DFT
Langmuir
Materials of engineering and construction. Mechanics of materials
TA401-492
Energy conservation
TJ163.26-163.5
Ahmed Alamiery
Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations
description Mild steel corrosion caused by exposure to the hydrochloric acid solution is a major problem affecting a wide range of industries. Iraq is an oil-producing country, and erosion is responsible for a significant amount of total operating expenses and is a potential natural hazard associated with oil production as well as its transportation operations. The novelty of this work is to study the protective response of the synthesized 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole (NPOPO) which was analysed analytically on the corrosion of mild steel in 1.0 M hydrochloric acid using gravimetric and thermometric techniques. To compare the examined NPOPO electronic structure parameters with the inhibitive performance (IE%) value, the quantum chemical calculations were investigated. Quantum chemical parameters such as Frontier Molecular Orbitals (HOMO and LUMO), the energy gap (ΔE = ELUMO-EHOMO), electronegativity, chemical softness, hardness, and the number of electron transfers (ΔN) were determined and explained. The sites having nitrogen atoms are the most probable positions for coordination covalently with the iron atoms on the surface of mild steel (MS) by donating electrons to unoccupied d-orbitals of Fe atoms. The tested inhibitor obeyed the Langmuir adsorption isotherm model. Thermodynamic parameters such as activation energy (Ea), enthalpy of activation (ΔH∗), the entropy of activation (ΔS∗), and energy of adsorption (ΔGadso) at temperatures 303, 313, 323, and 333 K were evaluated and discussed. The DFT findings as agreeable with experimental outcomes revealed that the investigated NPOPO is an efficient inhibitor for mild steel corrosion in HCl medium.
format article
author Ahmed Alamiery
author_facet Ahmed Alamiery
author_sort Ahmed Alamiery
title Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations
title_short Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations
title_full Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations
title_fullStr Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations
title_full_unstemmed Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from gravimetric and DFT investigations
title_sort corrosion inhibition effect of 2-n-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1,3,4-oxadiazole on mild steel in 1 m hydrochloric acid medium: insight from gravimetric and dft investigations
publisher KeAi Communications Co., Ltd.
publishDate 2021
url https://doaj.org/article/6d5e8c7a0cfd4f28a4f789bebd83c741
work_keys_str_mv AT ahmedalamiery corrosioninhibitioneffectof2nphenylamino53phenyl3oxo1propyl134oxadiazoleonmildsteelin1mhydrochloricacidmediuminsightfromgravimetricanddftinvestigations
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