Abstract Herein, four tetrazole derivatives namely 1,2,3,4-tetrazole (TZ), 5-amino-1,2,3,4-tetrazole (ATZ), 1-phenyl-1,2,3,4-tetrazole (PTZ) and 1-phenyl-5-mercapto-1,2,3,4-tetrazole (PMTZ) were investigated as corrosion inhibitors on Cu (111) surface in acidic medium. For this purpose, theoretical investigations were carried out preferentially with Density Functional Theory (DFT) at Lee–Yang–Parr correlation functional (B3LYP) using 6-31+g (2d, p) basis set. Numerous global and locale descriptors of reactivity such as EHOMO, ELUMO, energy gap, electronegativity (χ), hardness (η), frontier molecular orbitals repartitions were investigated to describe the reactivity of each molecule. On the other hand, Monte Carlo simulations were investigated on Cu (111) surface to understand the adsorption behavior of the as-studied inhibitors deeply. The adsorption energies (Eads) were also calculated; the results were as follows: PMTZ ˂ PTZ ˂ ATZ ˂ TZ. The experimental inhibition efficiencies were correlated with global descriptors, which confirm that this theoretical study is fruitful for the protection of copper metal in acidic medium.

中文翻译：

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了解某些四唑衍生物在酸性介质中的抗腐蚀行为：使用量子化学计算和蒙特卡罗模拟在 Cu (111) 表面上的吸附

摘要 在此，四种四唑衍生物即 1,2,3,4-四唑 (TZ)、5-氨基-1,2,3,4-四唑 (ATZ)、1-苯基-1,2,3,4-四唑(PTZ) 和 1-苯基-5-巯基-1,2,3,4-四唑 (PMTZ) 被研究作为酸性介质中 Cu (111) 表面的腐蚀抑制剂。为此，使用 6-31+g (2d, p) 基组的 Lee-Yang-Parr 相关泛函 (B3LYP) 优先使用密度泛函理论 (DFT) 进行理论研究。研究了许多反应性的全局和局部描述符，例如 EHOMO、ELUMO、能隙、电负性 (χ)、硬度 (η)、前沿分子轨道重新分配，以描述每个分子的反应性。另一方面，在 Cu (111) 表面上研究了蒙特卡罗模拟，以深入了解所研究的抑制剂的吸附行为。还计算了吸附能（Eads）；结果如下： PMTZ ˂ PTZ ˂ ATZ ˂ TZ。实验抑制效率与全局描述符相关，这证实了该理论研究对于在酸性介质中保护铜金属是卓有成效的。