Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach
The corrosion inhibition of mild carbon steels in an acidic environment by using ampicillin (AMP) has been evaluated based on experimental and quantum chemistry techniques. The experimental results indicate that the inhibition efficiency goes up at higher AMP concentration. The highest inhibition ef...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/7675971 |
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| author | Tuan Dinh Nguyen Minh Thong Dinh Quy Huong Trinh Le Huyen Tran Duc Manh Phan Tu Quy Tran Xuan Mau Pham Cam Nam |
| author_facet | Tuan Dinh Nguyen Minh Thong Dinh Quy Huong Trinh Le Huyen Tran Duc Manh Phan Tu Quy Tran Xuan Mau Pham Cam Nam |
| author_sort | Tuan Dinh |
| collection | DOAJ |
| description | The corrosion inhibition of mild carbon steels in an acidic environment by using ampicillin (AMP) has been evaluated based on experimental and quantum chemistry techniques. The experimental results indicate that the inhibition efficiency goes up at higher AMP concentration. The highest inhibition efficiency reaches 84.9% for polarization measurement and 90.1% for electrochemical impedance spectroscopy with the inhibitor of concentration 100 ppm at 298 K. The surface characteristics (SEM) also reconfirm the steel corrosion inhibition ability of AMP. Some important chemical factors such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), ΔEL−H (energy gap), and Fukui functions were calculated based on the optimized configuration of AMP at the theoretical level of B3LYP/6-31+G(d,p). Moreover, Monte Carlo and molecular dynamics simulations were used to analyze the absorption behavior of inhibitor on the surface of Fe(110), which supplies the mechanism of inhibition corrosion processes. The obtained results showed that AMP is considered to be a potential corrosion inhibitor for mild steel in 1M HCl medium. Moreover, the protonated state of AMP plays an important role in the protection of Fe surface against the corrosive process. |
| format | Article |
| id | doaj-art-1c24d3b48d7149a585654873cae1dc02 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-1c24d3b48d7149a585654873cae1dc022025-02-03T01:27:22ZengWileyJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/76759717675971Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical ApproachTuan Dinh0Nguyen Minh Thong1Dinh Quy Huong2Trinh Le Huyen3Tran Duc Manh4Phan Tu Quy5Tran Xuan Mau6Pham Cam Nam7Department of Chemistry, Hue University of Sciences, Hue University, 77 Nguyen Hue, Hue, VietnamThe University of Danang, Campus in Kon Tum, 704 Phan Dinh Phung, Kon Tum, VietnamDepartment of Chemistry, Hue University of Education, Hue University, Hue, VietnamDepartment of Chemistry, The University of Danang-University of Science and Technology, 54 Nguyen Luong Bang, Lien Chieu, Danang, VietnamThe University of Danang-University of Science and Education, Da Nang 550000, VietnamDepartment of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot 630000, VietnamDepartment of Chemistry, Hue University of Sciences, Hue University, 77 Nguyen Hue, Hue, VietnamDepartment of Chemistry, The University of Danang-University of Science and Technology, 54 Nguyen Luong Bang, Lien Chieu, Danang, VietnamThe corrosion inhibition of mild carbon steels in an acidic environment by using ampicillin (AMP) has been evaluated based on experimental and quantum chemistry techniques. The experimental results indicate that the inhibition efficiency goes up at higher AMP concentration. The highest inhibition efficiency reaches 84.9% for polarization measurement and 90.1% for electrochemical impedance spectroscopy with the inhibitor of concentration 100 ppm at 298 K. The surface characteristics (SEM) also reconfirm the steel corrosion inhibition ability of AMP. Some important chemical factors such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), ΔEL−H (energy gap), and Fukui functions were calculated based on the optimized configuration of AMP at the theoretical level of B3LYP/6-31+G(d,p). Moreover, Monte Carlo and molecular dynamics simulations were used to analyze the absorption behavior of inhibitor on the surface of Fe(110), which supplies the mechanism of inhibition corrosion processes. The obtained results showed that AMP is considered to be a potential corrosion inhibitor for mild steel in 1M HCl medium. Moreover, the protonated state of AMP plays an important role in the protection of Fe surface against the corrosive process.http://dx.doi.org/10.1155/2021/7675971 |
| spellingShingle | Tuan Dinh Nguyen Minh Thong Dinh Quy Huong Trinh Le Huyen Tran Duc Manh Phan Tu Quy Tran Xuan Mau Pham Cam Nam Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach Journal of Chemistry |
| title | Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach |
| title_full | Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach |
| title_fullStr | Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach |
| title_full_unstemmed | Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach |
| title_short | Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach |
| title_sort | insight into anticorrosion mechanism of ampicillin on mild steel in acidic environment a combined experimental and theoretical approach |
| url | http://dx.doi.org/10.1155/2021/7675971 |
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