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Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media

Corrosion of metal pipelines is a huge industrial concern, with potential environmental pollution and economic loss. The implementation of a cost-effective technology in using waste palm oil as biobased corrosion inhibitors (CIs) has risen. However, the inhibition mechanism of CIs remains unclear du...

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Main Authors: Mazlan, Najihah, Jumbri, Khairulazhar, Kassim, Mohd. Azlan, Abdul Wahab, Roswanira, Abdul Rahman, Mohd. Basyaruddin
Format: Article
Language:English
Published: Elsevier B.V. 2022
Subjects:
QD Chemistry
Online Access:http://eprints.utm.my/103428/1/RoswaniraAbdulWahab2022_DensityFunctionalTheoryandMolecularDynamics.pdf
http://eprints.utm.my/103428/
http://dx.doi.org/10.1016/j.molliq.2021.118321
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spelling my.utm.1034282023-11-14T04:30:45Z http://eprints.utm.my/103428/ Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media Mazlan, Najihah Jumbri, Khairulazhar Kassim, Mohd. Azlan Abdul Wahab, Roswanira Abdul Rahman, Mohd. Basyaruddin QD Chemistry Corrosion of metal pipelines is a huge industrial concern, with potential environmental pollution and economic loss. The implementation of a cost-effective technology in using waste palm oil as biobased corrosion inhibitors (CIs) has risen. However, the inhibition mechanism of CIs remains unclear due to the lack of comprehensive review and a small number of existing experimental data. Density functional theory (DFT) and molecular dynamics (MD) simulation provided significant insights into the adsorption mechanism. The influence of fatty hydrazide derivatives as effective CIs on ferrous (110) metal surface in 1.0 M HCl medium at a temperature ranging from 298 to 383 K was studied. DFT predicted inhibition efficacies of these CIs based on electronic/molecular properties and reactivity induced through the band gap energy between the HOMO and LUMO in the range of 7.290 to 7.480 eV. Results from MD simulation showed that the inhibition efficiency increased at low concentration of CIs (0.04 M) and increasing temperature, which was suggestive of chemical adsorption mechanism with the adsorption energy from similar to 200 to similar to 400 kJ/mol.. The result further suggested that thermal stability of CIs at high temperature increased due to adsorption energy of CI-metal interaction from heat supplied. All the findings were consistent with the experimental data reported earlier. Understanding the adsorption mechanism of fatty hydrazide derivatives on the metal surface could be used as a basis for future development of specific biobased CIs for cost-effective corrosion control technology. Elsevier B.V. 2022 Article PeerReviewed application/pdf en http://eprints.utm.my/103428/1/RoswaniraAbdulWahab2022_DensityFunctionalTheoryandMolecularDynamics.pdf Mazlan, Najihah and Jumbri, Khairulazhar and Kassim, Mohd. Azlan and Abdul Wahab, Roswanira and Abdul Rahman, Mohd. Basyaruddin (2022) Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media. Journal of Molecular Liquids, 347 (118321). pp. 1-9. ISSN 0167-7322 http://dx.doi.org/10.1016/j.molliq.2021.118321 DOI: 10.1016/j.molliq.2021.118321
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
language English
topic QD Chemistry
spellingShingle QD Chemistry
Mazlan, Najihah
Jumbri, Khairulazhar
Kassim, Mohd. Azlan
Abdul Wahab, Roswanira
Abdul Rahman, Mohd. Basyaruddin
Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media
description Corrosion of metal pipelines is a huge industrial concern, with potential environmental pollution and economic loss. The implementation of a cost-effective technology in using waste palm oil as biobased corrosion inhibitors (CIs) has risen. However, the inhibition mechanism of CIs remains unclear due to the lack of comprehensive review and a small number of existing experimental data. Density functional theory (DFT) and molecular dynamics (MD) simulation provided significant insights into the adsorption mechanism. The influence of fatty hydrazide derivatives as effective CIs on ferrous (110) metal surface in 1.0 M HCl medium at a temperature ranging from 298 to 383 K was studied. DFT predicted inhibition efficacies of these CIs based on electronic/molecular properties and reactivity induced through the band gap energy between the HOMO and LUMO in the range of 7.290 to 7.480 eV. Results from MD simulation showed that the inhibition efficiency increased at low concentration of CIs (0.04 M) and increasing temperature, which was suggestive of chemical adsorption mechanism with the adsorption energy from similar to 200 to similar to 400 kJ/mol.. The result further suggested that thermal stability of CIs at high temperature increased due to adsorption energy of CI-metal interaction from heat supplied. All the findings were consistent with the experimental data reported earlier. Understanding the adsorption mechanism of fatty hydrazide derivatives on the metal surface could be used as a basis for future development of specific biobased CIs for cost-effective corrosion control technology.
format Article
author Mazlan, Najihah
Jumbri, Khairulazhar
Kassim, Mohd. Azlan
Abdul Wahab, Roswanira
Abdul Rahman, Mohd. Basyaruddin
author_facet Mazlan, Najihah
Jumbri, Khairulazhar
Kassim, Mohd. Azlan
Abdul Wahab, Roswanira
Abdul Rahman, Mohd. Basyaruddin
author_sort Mazlan, Najihah
title Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media
title_short Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media
title_full Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media
title_fullStr Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media
title_full_unstemmed Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (110) in acidic media
title_sort density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on fe (110) in acidic media
publisher Elsevier B.V.
publishDate 2022
url http://eprints.utm.my/103428/1/RoswaniraAbdulWahab2022_DensityFunctionalTheoryandMolecularDynamics.pdf
http://eprints.utm.my/103428/
http://dx.doi.org/10.1016/j.molliq.2021.118321
_version_ 1783876361643884544
score 13.211869

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