Evaluating the anticorrosive properties of Camellia chrysantha flower extract on carbon steel in acidic solutions: A computational approach

초록

Plant extracts are emerging as viable alternatives to traditional corrosion inhibitors, and their inhibitory mechanisms require further investigation. This study examined the adsorption properties of phytochemicals from Camellia chrysantha flower extract on carbon steel in acidic solutions, utilizing both periodic and non-periodic computational methods. The primary phytochemicals, (+)-catechin (CTCH), quercetin (QRCT), quercetin-3-Omethyl ether (QCTO), and kaempferol (KMFR), were analyzed using the Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) computations. The PCM/B3LYP/6-311+G(2d,p) method revealed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of these compounds closely align with those of iron, promoting effective electron donation and acceptance during adsorption. Among the investigated compounds, QRCT and KMFR demonstrated the strongest adsorption energies, particularly in parallel configurations, with interaction strengths of -2.206 eV and -2.784 eV, respectively. This study highlights the potential of Camellia chrysantha phytochemicals as environmentally friendly corrosion inhibitors, providing detailed insights into their electronic and adsorption properties.

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