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标题：Thermodynamic and DFT studies on the behavior of cefadroxil drug as effective corrosion inhibitor of copper in one molar nitric acid medium
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作者：N. Y. S. Diki ; N. H. Coulibaly ; J. S. N. T. Yao 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2019
卷号：10
期号：10
页码：1-13
出版社：University of Mohammed Premier Oujda
摘要：The corrosion inhibition of copper in 1M HNO3 solution by cefadroxil drug has been investigated in the temperature range of 298-318 K and the concentration range of 0.02- 2 mM using weight loss measurement approach. The results obtained at 298 K divulged that this pharmaceutical compound had established more than 94 % inhibition efficiency at an optimum concentration of 2 mM. The adsorption of this drug on copper obeys the Langmuir isotherm. The adsorption thermodynamic functions (ΔGºads, ΔHºads and ΔSºads) and the activation parameters (Ea, ΔH*a, ΔS*a) were determined and their values point out both physisorption and chemisorption with a predominance of physisorption. Furthermore, the quantum chemical properties/descriptors most relevant to the potential action of the compound as corrosion inhibitor such as highest occupied molecular energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (𝜇) and charges on heteroatoms were computed using DFT at B3LYP level with 6-31G (d, p) basis set. Fukui functions and dual descriptor were also determined and discussed. The theoretical results are consistent with the experimental data to good extend.
关键词：Copper; cefadroxil; nitric acid; weight loss; Fukui functions; dual descriptor