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Theoretical Investigation on the Adsorption of Phospho-Tyrosine Derivatives Over Fe (1 1 0) Surface in 1 M HCl Medium

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Abstract

Organophosphorus compounds containing –P(= O)(OH)2 functional groups (phosphonic acids or phosphonates) are well-known green and efficient corrosion inhibitors. However, their corrosion inhibition property is not well understood at the molecular level. Here, we focus on the mechanistic investigation of the corrosion inhibition effectiveness of phosphonate derivatives of amino acid Tyrosine on mild steel in 1 M HCl medium. The adsorption as well as inhibition ability on the Fe (1 1 0) surface was investigated from the molecular properties such as optimized geometry, orbital energies, dipole moments, electron donating/accepting ability, ionization potential, and adsorption energies of the inhibitor molecules calculated using Density Functional Theory and Molecular Dynamic simulations. The outcome of the present study is critically analysed in correlation with available experimental results in the literature.

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Acknowledgements

Authors thank Department of Science and Technology, Govt. of India and NIT Durgapur for the computational facilities provided under the DST-FIST grant to the department of Chemistry, NIT Durgapur.

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Authors and Affiliations

  1. Department of Chemistry, National Institute of Technology Durgapur, M G Avenue, Durgapur, West Bengal, 713209, India

    Pradeep Kumar Rout, Tarun Roy, Deb Ranjan Banerjee, Utpal Adhikari, Dipankar Sukul & Subhas Ghosal

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  1. Pradeep Kumar Rout
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  2. Tarun Roy
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  3. Deb Ranjan Banerjee
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  4. Utpal Adhikari
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  5. Dipankar Sukul
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Correspondence to Subhas Ghosal.

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Rout, P.K., Roy, T., Banerjee, D.R. et al. Theoretical Investigation on the Adsorption of Phospho-Tyrosine Derivatives Over Fe (1 1 0) Surface in 1 M HCl Medium. Trans Indian Inst Met 77, 1257–1263 (2024). https://doi.org/10.1007/s12666-023-03152-4

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