Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors
In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employe...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Society of Chemists and Technologists of Macedonia
2024-04-01
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| Series: | Macedonian Journal of Chemistry and Chemical Engineering |
| Subjects: | |
| Online Access: | https://mjcce.org.mk/index.php/MJCCE/article/view/2806 |
| _version_ | 1797200930825830400 |
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| author | Avni Berisha Rajesh Hadhlar Omar Dagdag |
| author_facet | Avni Berisha Rajesh Hadhlar Omar Dagdag |
| author_sort | Avni Berisha |
| collection | DOAJ |
| description |
In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employed density functional theory (DFT), Monte Carlo (MC), and molecular dynamics simulations (MD) to assess the adsorption behavior of modified nanotubes as corrosion inhibitors on the Cu(111) surface within a simulated aqueous HCl corrosion medium. The results provided molecular information on the adsorption capability, geometry adsorption centers, and adsorption energies (Eads) of carbon nanotubes on the surface of Cu(111). The adsorption energy values unveiled robust interactions between SWCNT–PhCOOH and SWCNT–PhNH2 inhibitors and the Cu(111) surface, suggesting a highly effective corrosion protection mechanism. The calculated Eads values exhibited notable ranges, spanning from –260.82 to –308.18 kcal/mol for SWCNT–PhCOOH and –220.92 to –261.01 kcal/mol for SWCNT–PhNH2 with the maximum probability values, representing the most favorable adsorption scenarios, determined to be –292.96 and –229.39 kcal/mol, respectively. A key insight from Monte Carlo simulations underscored the inherent spontaneity of the adsorption process, corroborated by the consistently negative Eads values. These findings collectively underscore the substantial affinity of the inhibitors to the copper surface, contributing to a deeper comprehension of their corrosion inhibition capabilities.
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| first_indexed | 2024-04-24T07:39:29Z |
| format | Article |
| id | doaj.art-00f40547f0b047cc963483132aa42b62 |
| institution | Directory Open Access Journal |
| issn | 1857-5552 1857-5625 |
| language | English |
| last_indexed | 2024-04-24T07:39:29Z |
| publishDate | 2024-04-01 |
| publisher | Society of Chemists and Technologists of Macedonia |
| record_format | Article |
| series | Macedonian Journal of Chemistry and Chemical Engineering |
| spelling | doaj.art-00f40547f0b047cc963483132aa42b622024-04-20T03:17:43ZengSociety of Chemists and Technologists of MacedoniaMacedonian Journal of Chemistry and Chemical Engineering1857-55521857-56252024-04-0143110.20450/mjcce.2024.2806Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitorsAvni Berisha0Rajesh Hadhlar1Omar Dagdag2University of Prishtina, PrishtinaSchool of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of KoreaDepartment of Mechanical Engineering, Gachon University, Seongnam 13120 In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employed density functional theory (DFT), Monte Carlo (MC), and molecular dynamics simulations (MD) to assess the adsorption behavior of modified nanotubes as corrosion inhibitors on the Cu(111) surface within a simulated aqueous HCl corrosion medium. The results provided molecular information on the adsorption capability, geometry adsorption centers, and adsorption energies (Eads) of carbon nanotubes on the surface of Cu(111). The adsorption energy values unveiled robust interactions between SWCNT–PhCOOH and SWCNT–PhNH2 inhibitors and the Cu(111) surface, suggesting a highly effective corrosion protection mechanism. The calculated Eads values exhibited notable ranges, spanning from –260.82 to –308.18 kcal/mol for SWCNT–PhCOOH and –220.92 to –261.01 kcal/mol for SWCNT–PhNH2 with the maximum probability values, representing the most favorable adsorption scenarios, determined to be –292.96 and –229.39 kcal/mol, respectively. A key insight from Monte Carlo simulations underscored the inherent spontaneity of the adsorption process, corroborated by the consistently negative Eads values. These findings collectively underscore the substantial affinity of the inhibitors to the copper surface, contributing to a deeper comprehension of their corrosion inhibition capabilities. https://mjcce.org.mk/index.php/MJCCE/article/view/2806SWCNTgraftingdiazonium saltscorrosion inhibitioncopperDFT |
| spellingShingle | Avni Berisha Rajesh Hadhlar Omar Dagdag Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors Macedonian Journal of Chemistry and Chemical Engineering SWCNT grafting diazonium salts corrosion inhibition copper DFT |
| title | Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors |
| title_full | Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors |
| title_fullStr | Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors |
| title_full_unstemmed | Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors |
| title_short | Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors |
| title_sort | ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors |
| topic | SWCNT grafting diazonium salts corrosion inhibition copper DFT |
| url | https://mjcce.org.mk/index.php/MJCCE/article/view/2806 |
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