Projects / Programmes
The influence of electronic structure of corrosion inhibitors on their efficiency
| Code |
Science |
Field |
Subfield |
| 1.04.01 |
Natural sciences and mathematics |
Chemistry |
Phyisical chemistry |
| Code |
Science |
Field |
| P400 |
Natural sciences and mathematics |
Physical chemistry |
| P401 |
Natural sciences and mathematics |
Electrochemistry |
corrosion inhibitors, corrosion, copper, benzotriazole, electrochemical measurements, molecular and electronic structure, quantum chemical modelling, ab initio simulations, density functional theory
Researchers (8)
Organisations (1)
| no. |
Code |
Research organisation |
City |
Registration number |
No. of publicationsNo. of publications |
| 1. |
0106 |
Jožef Stefan Institute |
Ljubljana |
5051606000 |
90,753 |
Abstract
The aim of this project-proposal is the experimental and computational study of corrosion of copper and its alloys. The goal is to improve their corrosion protection by means of corrosion inhibitors. We will investigate experimentally the 1,2,3 benzotriazole (BTAH), 1-hydroxybenzotriazole (BTAOH) and 3-amino1,2,4,triazole (ATA) as corrosion inhibitors for copper, and copper-zinc and copper-nickel alloys in slightly acid and slightly alkaline buffer solutions. The inhibition will be studied by means of electrochemical polarization curves and electrochemical impedance spectroscopy. The structure of the passive layer formed on the metal surface in the presence of inhibitors will be studied by Raman spectroscopy where organic functional groups will be identified.
Experimental research will be supplemented with quantum chemical simulations performed at the atomic scale. We will use theoretical first-principle wave-function and density-functional based methods to study structural and electronic properties of inhibitor molecules. The interaction between the inhibitor molecules and metal substrates will be taken into account explicitly. Also the solvent effects will be treated. The structure of adsorbed molecules will be determined, and the nature of inhibitor-surface chemical bond understood. We will also study how ions such as chloride or sulphate influence the inhibitor-surface interaction, because this can provide further insight and understanding of inhibition mechanisms. By combining the results from experiments and simulations we expect to be able to correlate the inhibition efficiency with given molecular properties of the inhibitor.
The proposed project represents a novel approach to the study of corrosion inhibitors. The efficiency of the inhibitor has been traditionally studied by experimental methods, usually electrochemical methods. The proposed combination of experimental methods and quantum chemical simulation will enable a better understanding of the inhibitor performance on the molecular level and will recognize those properties or parameters which determine the efficiency of a particular inhibitor. The proposed project will be a good basis for future work directed towards designing of high performance corrosion inhibitors.
The aim of this project-proposal is the experimental and computational study of corrosion of copper and its alloys. The goal is to improve their corrosion protection by means of corrosion inhibitors. We will investigate experimentally the 1,2,3 benzotriazole (BTAH), 1-hydroxybenzotriazole (BTAOH) and 3-amino1,2,4,triazole (ATA) as corrosion inhibitors for copper, and copper-zinc and copper-nickel alloys in slightly acid and slightly alkaline buffer solutions. The inhibition will be studied by means of electrochemical polarization curves and electrochemical impedance spectroscopy. The structure of the passive layer formed on the metal surface in the presence of inhibitors will be studied by Raman spectroscopy where organic functional groups will be identified.
Experimental research will be supplemented with quantum chemical simulations performed at the atomic scale. We will use theoretical first-principle wave-function and density-functional based methods to study structural and electronic properties of inhibitor molecules. The interaction between the inhibitor molecules and metal substrates will be taken into account explicitly. Also the solvent effects will be treated. The structure of adsorbed molecules will be determined, and the nature of inhibitor-surface chemical bond understood. We will also study how ions such as chloride or sulphate influence the inhibitor-surface interaction, because this can provide further insight and understanding of inhibition mechanisms. By combining the results from experiments and simulations we expect to be able to correlate the inhibition efficiency with given molecular properties of the inhibitor.
The proposed project represents a novel approach t
Significance for science
The inhibition of corrosion of metal surfaces has not been widely studied theoretically. Moreover in the "traditionally" used theoretical approach of modeling inhibition effectiveness, neither the inhibitor-surface interaction nor the structure of inhibitor/metal interface are taken explicitly into account. Within the current project we have shown that two similar molecules, BTAH and its derivative BTAOH, with very similar electronic properties display substantially different inhibition effectiveness for copper thus questioning the "traditional" concept of direct correlation between electronic properties of inhibitor molecules and their inhibition effectiveness. We attributed the superior inhibition effectiveness of BTAH to interplay of molecular structure, intermolecular bonding, and adsorption. Hence, the inhibitor-surface, inhibitor-water, and water-surface interactions as well as the structure of inhibitor/metal interface have to be taken explicitly into account for a proper theoretical description of the inhibiting action. Our study therefore represents an original and novel approach, and may lead toward more rational design of new high-performance inhibitors.
Significance for the country
Our original approach to the study of corrosion inhibition contribute to reputation of Laboratory of Physical Chemistry at the Department of Physical and Organic Chemistry of JSI and to scientific recognition of Slovenia. Two young researchers are involved in this project within their doctoral thesis. Therefore the project contributes to their educational and professional qualification. If our developed concepts turn out to be useful in the design of new high-performance corrosion inhibitors, this will have large impact, because any improvement of corrosion resistance has large economic significance.
Most important scientific results
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2008,
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Most important socioeconomically and culturally relevant results
Annual report
2008,
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