How relevant is the adsorption bonding of imidazoles and triazoles for their corrosion inhibition of copper?
How relevant is the adsorption bonding of imidazoles and triazoles for their corrosion inhibition of copper?
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DOI：
10.1016/j.corsci.2017.04.021
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发表时间：
2017-08-01
影响因子：
8.3
通讯作者：
Kokalj, Anton
中科院分区：
文献类型：
--
作者：
Kovacevic, Natasa;Milosev, Ingrid;Kokalj, Anton
通过腐蚀实验评价咪唑、1,2,4-三唑及其1-甲基衍生物作为铜缓蚀剂在氯化钠溶液中的作用，并通过DFT计算表征它们与Cu(111)的键合。去质子化三唑的吸附比1-甲基三唑强得多，而去质子化咪唑仅表现出比1-甲基和中性咪唑稍强的放热水相吸附自由能。这表明三唑应该是比 1-甲基-三唑更有效的抑制剂，而咪唑和 1-甲基-咪唑的效率应该相似。实验测量仅部分支持这一推论，因为 1-甲基咪唑在较高浓度下会加速腐蚀。
Imidazole, 1,2,4-triazole and their 1-methyl derivatives were evaluated as copper corrosion inhibitors in NaCl solution by corrosion experiments and their bonding to Cu(111) was characterised by DFT calculations. Deprotonated triazole adsorbs considerably stronger than 1-methyl-triazole, whereas deprotonated imidazole displays only slightly more exothermic aqueous-phase adsorption free energy than 1-methyl and neutral imidazole. This suggests that triazole should be a more efficient inhibitor than 1-methyl-triazole, whereas the efficiency of imidazole and 1-methyl-imidazole should be similar. The experimental measurements only partly support this inference, because 1-methyl-imidazole accelerates corrosion at higher concentrations.