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<p>Building on our previous investigations of chalcone-based functional materials, the present work reports a synergistic experimental and theoretical investigation of the designed bis-chalcone derivatives, namely 3-(4-(dimethylamino)benzylidene)pentane-2,4-dione (DBPD)&#xa0;and 3-(3-(4-dimethylamino)phenylallylidene)pentane-2,4-dione (DPAPD), as highly efficient corrosion inhibitors for carbon steel in 1.0&#xa0;M HCl solution. The inhibition performance and adsorption behavior were evaluated using weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy, surface characterization techniques (SEM/EDX), density functional theory, and Monte Carlo simulations. Both compounds exhibited excellent concentration-dependent corrosion inhibition efficiency. Potentiodynamic polarization measurements confirmed that both compounds behave as mixed-type corrosion inhibitors, significantly reducing the corrosion current density (I<sub>corr</sub>) from 217.59 to 27.61 and 21.18 μA cm⁻², while electrochemical impedance spectroscopy (EIS) revealed a marked increase in the charge-transfer resistance (R<sub>ct</sub>) from 19.7 to 219.05 and 244.78 Ω cm² in the presence of 10 × 10⁻⁵ M DBPD and DPAPD, respectively, confirming the formation of a protective adsorbed film on the steel surface. Adsorption followed the Langmuir isotherm model (R<sup>2</sup> &gt; 0.994), indicating spontaneous adsorption and nearly homogeneous surface coverage. SEM and EDX analyses confirmed the formation of a compact protective film and a substantial reduction in corrosion damage. DFT calculations and MC simulations revealed strong adsorption of the inhibitor molecules on the Fe(110) surface, with DPAPD exhibiting higher adsorption affinity, in excellent agreement with experimental observations. The enhanced inhibition performance was attributed to the electron-donating dimethylamino group, extended π-conjugation, and multiple adsorption centers. These findings provide molecular-level insight into the inhibition mechanism and highlight bis-chalcone derivatives as promising, structurally tunable corrosion inhibitors for acidic industrial applications.</p>

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Synergistic experimental and theoretical investigation of bis-chalcone derivatives as efficient corrosion inhibitors for carbon steel in acidic media

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月18日

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  • Basma Hussein,
  • Mohammed M. El-Gamil,
  • Ahmed A. Noser,
  • Marwa N. El-Nahass

摘要

Building on our previous investigations of chalcone-based functional materials, the present work reports a synergistic experimental and theoretical investigation of the designed bis-chalcone derivatives, namely 3-(4-(dimethylamino)benzylidene)pentane-2,4-dione (DBPD) and 3-(3-(4-dimethylamino)phenylallylidene)pentane-2,4-dione (DPAPD), as highly efficient corrosion inhibitors for carbon steel in 1.0 M HCl solution. The inhibition performance and adsorption behavior were evaluated using weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy, surface characterization techniques (SEM/EDX), density functional theory, and Monte Carlo simulations. Both compounds exhibited excellent concentration-dependent corrosion inhibition efficiency. Potentiodynamic polarization measurements confirmed that both compounds behave as mixed-type corrosion inhibitors, significantly reducing the corrosion current density (Icorr) from 217.59 to 27.61 and 21.18 μA cm⁻², while electrochemical impedance spectroscopy (EIS) revealed a marked increase in the charge-transfer resistance (Rct) from 19.7 to 219.05 and 244.78 Ω cm² in the presence of 10 × 10⁻⁵ M DBPD and DPAPD, respectively, confirming the formation of a protective adsorbed film on the steel surface. Adsorption followed the Langmuir isotherm model (R2 > 0.994), indicating spontaneous adsorption and nearly homogeneous surface coverage. SEM and EDX analyses confirmed the formation of a compact protective film and a substantial reduction in corrosion damage. DFT calculations and MC simulations revealed strong adsorption of the inhibitor molecules on the Fe(110) surface, with DPAPD exhibiting higher adsorption affinity, in excellent agreement with experimental observations. The enhanced inhibition performance was attributed to the electron-donating dimethylamino group, extended π-conjugation, and multiple adsorption centers. These findings provide molecular-level insight into the inhibition mechanism and highlight bis-chalcone derivatives as promising, structurally tunable corrosion inhibitors for acidic industrial applications.