Adsorption and Electronic Structure of Imidazole-Based Inhibitors on Fe(100): A Combined DFT and DFTB Study
Andrea Navarrete-Mosquera, Juan Pedro Palomares-Báez, Rody Soto-Rojo, Tomás Delgado-Montiel, Samuel Soto-Acosta, Nora Aydee Sánchez-Bojorge, Daniel Glossman-Mitnik, Jesús Baldenebro-López
Organics · pp. 21–21 · Published 25 May 2026
10.3390/org7020021Abstract
This study presents a theoretical investigation of the adsorption and electronic structure of two imidazole derivatives, 4-(1,4,5-triphenylimidazol-2-yl)-aniline (M1) and N,N-dimethyl-4-(1,4,5-triphenylimidazol-2-yl)-aniline (M2), on an Fe(100) surface. A combined computational approach, employing Density Functional Theory for molecular reactivity, Density-Functional Tight-Binding for surface interactions, and Molecular Dynamics (MD) simulations for binding stability, was utilized to provide a comprehensive analysis. Quantum–chemical calculations indicate that both inhibitors exhibit strong donor characteristics, with M2 consistently demonstrating greater potential. This enhanced performance is attributed to the strong electron-donating nature and increased structural planarity conferred by the dimethylamine group in M2, which results in a lower HOMO-LUMO energy gap and higher chemical reactivity. Analysis of the inhibitor-surface interaction confirmed a strong electron donor-acceptor mechanism, indicative of stable chemical bond formation and a predominant chemisorption process. MD simulations revealed that both molecules form stable adsorption layers on the iron surface, suggesting initial adsorption behavior.
References (71)
- 1 Askeland, D., and Wright, W. (2016). Ciencia e Ingeniería de Materiales, CENGAGE Learning. [7th ed.].
- 2 Ouakki, 2020, Electrochemical, Thermodynamic and Theoretical Studies of Some Imidazole Derivatives Compounds as Acid Corrosion Inhibitors for Mild Steel [DOI]
- 3 Kumar, 2024, Advancements in Ionic Liquid-Based Corrosion Inhibitors for Sustainable Protection Strategies: From Experimental to Computational Insights [DOI]
- 4 Praveen, 2025, Experimental and Theoretical Investigation of Cyclohexanone Derivative (CHD) as a Corrosion Inhibitor for Mild Steel in 1 M HCl [DOI]
- 5 Damej, 2023, Performance and Interaction Mechanism of a New Highly Efficient Benzimidazole-Based Epoxy Resin for Corrosion Inhibition of Carbon Steel in HCl: A Study Based on Experimental and First-Principles DFTB Simulations [DOI]
- 6 Desai, 2023, Corrosion Inhibitors for Carbon Steel: A Review [DOI]
- 7 Umoren, 2015, Effect of Halide Ions on the Corrosion Inhibition Efficiency of Different Organic Species—A Review [DOI]
- 8 Wen, 2023, Exploration of Imidazol-4-Methylimine Thiourea as Effective Corrosion Inhibitor for Mild Steel in Hydrochloric Medium: Experimental and Theoretical Studies [DOI]
- 9 Belkheiri, 2024, In-Depth Study of a Newly Synthesized Imidazole Derivative as an Eco-Friendly Corrosion Inhibitor for Mild Steel in 1 M HCl: Theoretical, Electrochemical, and Surface Analysis Perspectives [DOI]
- 10 Dahmani, 2025, Imidazole Derivative for Corrosion Protection: A Comprehensive Theoretical and Experimental Study on Mild Steel in Acidic Environments [DOI]
- 11 Ouakki, 2022, Imidazole Derivatives as Efficient and Potential Class of Corrosion Inhibitors for Metals and Alloys in Aqueous Electrolytes: A Review [DOI]
- 12 Di, 2023, Fluorocarbon Chain-Based Imidazoline Derivatives as Highly Efficient Corrosion Inhibitors at Elevated Temperatures [DOI]
- 13 Hohenberg, 1964, Inhomogeneous Electron Gas [DOI]
- 14 Kohn, 1965, Self-Consistent Equations Including Exchange and Correlation Effects [DOI]
- 15 Berdimurodov, 2020, New Anti-Corrosion Inhibitor (3ar,6ar)-3a,6a-Di-p-Tolyltetrahydroimidazo[4,5-d]Imidazole-2,5(1 h,3h)-Dithione for Carbon Steel in 1 M HCl Medium: Gravimetric, Electrochemical, Surface and Quantum Chemical Analyses [DOI]
- 16 Prasad, 2022, Cinnamoum Tamala Leaves Extract Highly Efficient Corrosion Bio-Inhibitor for Low Carbon Steel: Applying Computational and Experimental Studies [DOI]
- 17 Bousba, 2023, Computational DFT Analysis and Molecular Modeling on Imidazole Derivatives Used as Corrosion Inhibitors for Aluminum in Acidic Media [DOI]
- 18 Hourahine, 2020, DFTB+, a Software Package for Efficient Approximate Density Functional Theory Based Atomistic Simulations [DOI]
- 19 Hourahine, 2025, Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations [DOI]
- 20 Toghan, 2023, Electrochemical, Chemical and Theoretical Exploration of the Corrosion Inhibition of Carbon Steel with New Imidazole-Carboxamide Derivatives in an Acidic Environment [DOI]
- 21 Zhang, 2015, A Novel Imidazoline Derivative as Corrosion Inhibitor for P110 Carbon Steel in Hydrochloric Acid Environment [DOI]
- 22 Zhao, 2008, The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Function [DOI]
- 23 Ditchfield, 1971, Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules [DOI]
- 24 Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (2016). Gaussian 16, Revision C.01, Gaussian Inc.
- 25 Scrocco, 1981, Electrostatic Interaction of a Solute with a Continuum. A Direct Utilizaion of AB Initio Molecular Potentials for the Prevision of Solvent Effects [DOI]
- 26 Tomasi, 1982, Approximate Evaluations of the Electrostatic Free Energy and Internal Energy Changes in Solution Processes [DOI]
- 27 Silla, 1994, GEPOL: An Improved Description of Molecular Surfaces. III. A New Algorithm for the Computation of a Solvent-excluding Surface [DOI]
- 28 Kadhim, 2021, A Mini Review on Corrosion, Inhibitors and Mechanism Types of Mild Steel Inhibition in an Acidic Environment
- 29 Perdew, 1982, Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy [DOI]
- 30 Pearson, 1988, Absolute Electronegativity and Hardness: Application to Inorganic Chemistry [DOI]
- 31 Gazquez, 1998, A Hardness and Softness Theory of Bond Energies and Chemical Reactivity [DOI]
- 32 Chattaraj, 2006, Electrophilicity Index [DOI]
- 33 Gazquez, 2007, Electrodonating and Electroaccepting Powers [DOI]
- 34 Momma, 2011, VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data [DOI]
- 35 Elstner, 1998, Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties [DOI]
- 36 Niehaus, 2001, Application of an Approximate Density-Functional Method to Sulfur Containing Compounds [DOI]
- 37 Gaus, 2011, DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB) [DOI]
- 38 Zheng, 2007, Parameter Calibration of Transition-Metal Elements for the Spin-Polartaed Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni [DOI]
- 39 Tshikhudo, 2025, Synthesis of Substituted Triazines and Evaluation of Their Corrosion Inhibition Performance on Fe(100) in 1 M HCl: A Combined Experimental and DFT Study [DOI]
- 40 Balasooriya, H., Li, C., and Wang, F. (2025). Understanding Steel Corrosion: Surface Chemistry and Defects Explored Through DFT Modelling—A Review. Processes, 13. [DOI]
- 41 Boudalia, M., Fernández-Domene, R., Guo, L., Echihi, S., Belghiti, M., Zarrouk, A., Bellaouchou, A., Guenbour, A., and García-Antón, J. (2023). Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative. Materials, 16. [DOI]
- 42 Meng, 2021, Efficient Corrosion Inhibition by Sugarcane Purple Rind Extract for Carbon Steel in HCl Solution: Mechanism Analyses by Experimental and: In Silico Insights [DOI]
- 43 Abdulazeez, 2019, Mechanistic Studies of the Influence of Halogen Substituents on the Corrosion Inhibitive Efficiency of Selected Imidazole Molecules: A Synergistic Computational and Experimental Approach [DOI]
- 44 El, 2021, Pyridinium-Based Ionic Liquids as Novel Eco-Friendly Corrosion Inhibitors for Mild Steel in Molar Hydrochloric Acid: Experimental & Computational Approach [DOI]
- 45 Humphrey, 1996, VMD: Visual Molecular Dynamics [DOI]
- 46 Soler, 2002, The SIESTA Method for Ab Initio Order-N Materials Simulation [DOI]
- 47 Papior, 2020, Siesta: Recent Developments and Applications [DOI]
- 48 Perdew, 1996, Generalized Gradient Approximation Made Simple [DOI]
- 49 Louwerse, 2012, Transferable Basis Sets of Numerical Atomic Orbitals [DOI]
- 50 Batatia, I., Kovács, D.P., Simm, G.N.C., Ortner, C., and Csányi, G. (2022). MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. Advances in Neural Information Processing Systems 35 (NeurIPS 2022), Neural Information Processing Systems Foundation, Inc. (NeurIPS). [DOI]
- 51 Batatia, 2025, A Foundation Model for Atomistic Materials Chemistry [DOI]
- 52 Larsen, 2017, The Atomic Simulation Environment—A Python Library for Working with Atoms [DOI]
- 53 Jeschke, 2025, Accelerating Computational Modeling of Reactant Adsorption through a Combined MACE + DFT Approach: Furfural on Cu Surfaces [DOI]
- 54 Calderan, 2026, Cut-SOAP: A Machine Learning Descriptor for Rapid Screening of Molecular Adsorption Energetics [DOI]
- 55 Mathanker, 2026, Estimating Potential-Dependent Physicochemical Properties at Metal−Electrolyte Interfaces Using Machine Learning Interatomic Potentials [DOI]
- 56 Ouakki, 2019, Quantum Chemical and Experimental Evaluation of the Inhibitory Action of Two Imidazole Derivatives on Mild Steel Corrosion in Sulphuric Acid Medium [DOI]
- 57 Kedimar, 2024, Imidazole-Based Ionic Liquid as Sustainable Green Inhibitor for Corrosion Control of Steel Alloys: A Review [DOI]
- 58 Choudhary, 2025, Performance Evaluation of Amino Acid-Based Ionic Liquids as Corrosion Inhibitors for Mild Steel: Synthesis, Electrochemical, Gravimetric, and Theoretical Aspects [DOI]
- 59 Obot, 2010, Adsorption Properties and Inhibition of Mild Steel Corrosion in Sulphuric Acid Solution by Ketoconazole: Experimental and Theoretical Investigation [DOI]
- 60 Ouakki, 2018, Experimental and Quantum Chemical Investigation of Imidazole Derivatives as Corrosion Inhibitors on Mild Steel in 1.0 M Hydrochloric Acid [DOI]
- 61 Vidyashree, 2024, Synthesis, Characterization and Corrosion Inhibition Evaluation of a New Chalcone Derivative 2-3-(3-Hydroxyphenyl)-1-[4-(1H-Imidazol-1-Yl) Phenyl] Prop-2-En-1-One for Mild Steel Corrosion in 1M HCl Assessment with DFT and MD Studies [DOI]
- 62 2015, Novel Synthesis, Structural Analysis, Photophysical Properties and Theoretical Study of 2,4,5-Tris(2-Pyridyl)Imidazole [DOI]
- 63 Felaly, 2026, Experimental and Computational Evaluation of Expired Anticonvulsant Drugs as Corrosion Inhibitors for 316 Stainless Steel in HCl Solutions [DOI]
- 64 Salim, 2022, Experimental and Theoretical Approach for Novel Imidazolium Ionic Liquids as Smart Corrosion Inhibitors for Mild Steel in 1.0 M Hydrochloric Acid [DOI]
- 65 Delgado-Montiel, T., Baldenebro-López, J., Soto-Rojo, R., and Glossman-Mitnik, D. (2020). Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs. Molecules, 25. [DOI]
- 66 Khadom, 2022, Quantum Chemical and Mathematical Statistical Calculations of Phenyltetrazole Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Solution: A Theoretical Approach [DOI]
- 67 2025, Electrochemical and Computational Study of the Epicatechin-3-Gallate Isolated from Green Tea Leaves as a Corrosion Inhibitor for 1018 Carbon Steel in Sulfuric Acid [DOI]
- 68 Feng, 2011, Experimental and Theoretical Studies for Corrosion Inhibition of Carbon Steel by Imidazoline Derivative in 5% NaCl Saturated Ca(OH)2 Solution [DOI]
- 69 Kolasinski, K. (2012). Surface Science: Foundations of Catalysis and Nanoscience, WILEY. [2nd ed.]. [DOI]
- 70 Bondi, 1964, Van Der Waals Volumes and Radii [DOI]
- 71 Alvarez, 2013, A Cartography of the van Der Waals Territories [DOI]
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