Scholarlink

<p>The corrosion inhibition performance of purine derivatives (PR, 6N-PR, 2N6N-PR, 2N6S-PR, and 2S6S-PR) on carbon steel in 1.0&#xa0;M HCl was systematically investigated through electrochemical and quantum chemical approaches. For the first time, this study elucidates the critical role of thiol substituents over amino groups in enhancing inhibition efficiency, with 2,6-dimercaptopurine (2S6S-PR) achieving an exceptional inhibition rate of 85.24% at 0.001&#xa0;mol/L. Electrochemical impedance spectroscopy (EIS) and polarization analyses revealed a mixed inhibition mechanism dominated by anodic passivation, while Langmuir adsorption thermodynamics (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11144_2025_2814_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="47" /> </InlineMediaObject> <EquationSource Format="TEX">\(\Delta {G}_{ads}^{\theta }\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi mathvariant="normal">Δ</mi> <msubsup> <mi>G</mi> <mrow> <mi mathvariant="italic">ads</mi> </mrow> <mi>θ</mi> </msubsup> </mrow> </math></EquationSource> </InlineEquation> = − 38.60&#xa0;kJ/mol for 2S6S-PR) indicated physico-chemical synergistic adsorption. Quantum chemical calculations demonstrated that thiol groups exhibit higher reactivity than amino groups, with the 2-position substitution significantly enhancing π-electron density and planar adsorption activity. Notably, the energy gap (ΔE = 3.25&#xa0;eV for 2S6S-PR) inversely correlated with inhibition efficiency, highlighting molecular instability as a key driver for strong metal-surface interactions. A novel quantitative structure–activity relationship (QSAR) model integrating HOMO, LUMO, and dipole moment parameters exhibited remarkable alignment with experimental data (R<sup>2</sup> &gt; 0.99), providing a predictive framework for designing high-performance corrosion inhibitors. These findings bridge the gap between molecular structure and macroscopic inhibition behavior, offering a transformative strategy for sustainable acid corrosion protection.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Unlocking superior corrosion inhibition in HCl: thiol-functionalized purine derivatives outperform amino analogues via synergistic electrochemical and quantum mechanisms

  • 期刊论文

  • 发表日期：

    2025年2月19日

查看全文
  • An-Lan Ji,
  • Rui Ding,
  • Xuan Liang,
  • Xiao Liu,
  • Yu-Chen Zhang,
  • Yu-Han Wang,
  • Yu-Lin Zhang,
  • Ming-Di Lei,
  • Yi-Wen Zhang,
  • Jie Fu,
  • Wei-Jie Wang,
  • Jie Liu

摘要

The corrosion inhibition performance of purine derivatives (PR, 6N-PR, 2N6N-PR, 2N6S-PR, and 2S6S-PR) on carbon steel in 1.0 M HCl was systematically investigated through electrochemical and quantum chemical approaches. For the first time, this study elucidates the critical role of thiol substituents over amino groups in enhancing inhibition efficiency, with 2,6-dimercaptopurine (2S6S-PR) achieving an exceptional inhibition rate of 85.24% at 0.001 mol/L. Electrochemical impedance spectroscopy (EIS) and polarization analyses revealed a mixed inhibition mechanism dominated by anodic passivation, while Langmuir adsorption thermodynamics ( \(\Delta {G}_{ads}^{\theta }\) Δ G ads θ = − 38.60 kJ/mol for 2S6S-PR) indicated physico-chemical synergistic adsorption. Quantum chemical calculations demonstrated that thiol groups exhibit higher reactivity than amino groups, with the 2-position substitution significantly enhancing π-electron density and planar adsorption activity. Notably, the energy gap (ΔE = 3.25 eV for 2S6S-PR) inversely correlated with inhibition efficiency, highlighting molecular instability as a key driver for strong metal-surface interactions. A novel quantitative structure–activity relationship (QSAR) model integrating HOMO, LUMO, and dipole moment parameters exhibited remarkable alignment with experimental data (R2 > 0.99), providing a predictive framework for designing high-performance corrosion inhibitors. These findings bridge the gap between molecular structure and macroscopic inhibition behavior, offering a transformative strategy for sustainable acid corrosion protection.