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Adsorption mechanism and performance analysis of alkaloids as green corrosion inhibitors on mild steel

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Abstract

Adsorption mechanism and inhibitive performances of alkaloids on mild steel are studied using density functional theory (DFT). Global reactivity parameters such as global hardness (ɳ), fraction of electron transfer from molecule to metal (∆N), and dipole moment (μ) are calculated to determine corrosion protection efficiency. Periodic DFT calculations show bonding interactions between heteroatoms of alkaloid and Fe atom of Fe(110) surface. Fe–-H non-classical bond formations are also observed. The order of adsorption energy (Eads) is quinine (86.6 kcal/mol) > cytisine (67.6 kcal/mol) ≈ mescaline > ephedrine > morphine ≈ atropine > nicotine > caffeine > tryptamine > codeine (50.2 kcal/mol). Highest Eads value of quinine is interpreted with its very favourable orbital energies that help to form chemical bonds via electron donation and back donation. These high Eads values confirmed chemisorption process and interpreted strong inhibition efficiencies of morphine and caffeine on mild steel as reported in experimental studies.

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Acknowledgements

Authors sincerely thank Tata Steel Limited, India for all support.

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  1. Research and Development, Tata Steel Limited, Jamshedpur, 831007, India

    Mausumi Ray, Biswajit Saha, Tapan Kumar Rout & Amar Nath Bhagat

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  1. Mausumi Ray
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214_2022_2890_MOESM1_ESM.docx

Figure S1 and Figure S2. Optimized geometries and important molecular orbitals for alkaloid molecules. Figure S3. Optimized geometries for another alkaloid molecules when they are adsorbed on Fe(110) surface in favoured configuration. Figure S4. Optimized geometries for less favoured adsorption configuration of alkaloid molecules on Fe(110) surface. (DOCX 2689 KB)

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Ray, M., Saha, B., Rout, T.K. et al. Adsorption mechanism and performance analysis of alkaloids as green corrosion inhibitors on mild steel. Theor Chem Acc 141, 32 (2022). https://doi.org/10.1007/s00214-022-02890-w

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