Understanding the corrosion inhibition of carbon steel and copper in sulphuric acid medium by amino acids using electrochemical techniques allied to molecular modelling methods
| Autor: | S. Costa, Paulo N.S. Casciano, Glaydson L.F. Mendonça, Adriana N. Correia, Pedro de Lima-Neto, Valder N. Freire |
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| Rok vydání: | 2017 |
| Předmět: |
Materials science
Carbon steel General Chemical Engineering Inorganic chemistry chemistry.chemical_element 02 engineering and technology General Chemistry engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology Electrochemistry 01 natural sciences Copper 0104 chemical sciences Corrosion Corrosion inhibitor chemistry.chemical_compound chemistry engineering Molecule Organic chemistry General Materials Science Density functional theory 0210 nano-technology HOMO/LUMO |
| Zdroj: | Corrosion Science. 115:41-55 |
| ISSN: | 0010-938X |
| DOI: | 10.1016/j.corsci.2016.11.012 |
| Popis: | Six amino acids were evaluated as corrosion inhibitors for carbon steel and copper in 0.5 mol L−1 H2SO4 solution by potentiodynamic polarization and electrochemical impedance techniques allied to Density Functional Theory (DFT) and Monte Carlo computations The corrosion inhibitor rankings were: Arg > Gln > Asn > Met > Cys > Ser, for copper, and Met > Cys > Ser > Arg > Gln > Asn, for carbon steel. The DFT approach failed to explain the corrosion inhibition rating based on the HOMO and LUMO energies of the isolated amino acid molecules, while the simpler classical Monte Carlo approach, performed considering the interaction energies between the corrosion inhibitor and the metallic substrate, was successful. |
| Databáze: | OpenAIRE |
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