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<p>The adsorption behavior and corrosion inhibition performance of benzimidazole derivatives on Fe (110) and Cu (111) surfaces were investigated using quantum chemical calculations and molecular dynamics (MD) simulations. Quantum chemical calculations revealed that the inhibitors with three rings and containing only one type of heteroatom N (Group C) exhibited the lowest Δ<i>E</i>, suggesting higher electronic mobility and reactivity compared to the inhibitors with two rings and containing N (Group A) and other heteroatoms and inhibitors with two rings and containing only one type of heteroatom N (Group B). MD simulations further demonstrated that Fe (110) provided a more favorable adsorption environment than Cu (111), with Group C inhibitors showing the strongest adsorption affinity among all groups. The study highlighted the role of extended conjugation and electron-donating substituents in enhancing adsorption and inhibition efficiency. These findings offered theoretical insights into the structure-activity relationships of benzimidazole-based inhibitors and served as a reference for the rational design of high-performance corrosion inhibitors.</p>

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Study on the metal interface adsorption behavior of nitrogen heterocyclic corrosion inhibitors

  • 期刊论文

  • 发表日期：

    2025年10月31日

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  • Yumeng Lu,
  • Zhen Yuan,
  • Ding Luo,
  • Boyu Gao,
  • Renhong Chen,
  • Maozhong An,
  • Xuefeng Ren,
  • Anmin Liu

摘要

The adsorption behavior and corrosion inhibition performance of benzimidazole derivatives on Fe (110) and Cu (111) surfaces were investigated using quantum chemical calculations and molecular dynamics (MD) simulations. Quantum chemical calculations revealed that the inhibitors with three rings and containing only one type of heteroatom N (Group C) exhibited the lowest ΔE, suggesting higher electronic mobility and reactivity compared to the inhibitors with two rings and containing N (Group A) and other heteroatoms and inhibitors with two rings and containing only one type of heteroatom N (Group B). MD simulations further demonstrated that Fe (110) provided a more favorable adsorption environment than Cu (111), with Group C inhibitors showing the strongest adsorption affinity among all groups. The study highlighted the role of extended conjugation and electron-donating substituents in enhancing adsorption and inhibition efficiency. These findings offered theoretical insights into the structure-activity relationships of benzimidazole-based inhibitors and served as a reference for the rational design of high-performance corrosion inhibitors.