呋喃及其衍生物对铝缓蚀机理的量子化学研究

QUANTUM CHEMISTRY STUDY ON INHIBITION MECHANISM OF FURAN AND ITS DERIVATIVES FOR ALUMINIUM

采用ＡＭ１ 计算方法优化计算了呋喃及其衍生物的几何构型，并将其轨道能级、呋喃环上氧原子净电荷与缓蚀性能相拟合，发现有好的相关性。建立了Ａｌ 族界面模型，优化计算了这类缓蚀剂在Ａｌ 簇界面上的吸附方式，稳定化能等，对缓蚀机理进行了探讨。文中还预测了呋喃甲醇的缓蚀性能，经实验验证了所得规律的正确性。

The geometric configuration of furan and its derivatives upon adsorption were optimized using AM1 method. Linear regression showed good correlation between the inhibition efficiencies and the front orbital energies, and the net charge of the oxygen atom in the furan ring, respectively. An model of Al cluster surface consisting of 10 atoms on (111) crystal face of aluminium was proposed for further study. The system including inhibitor and Al cluster surface was calculated. The calculation showed that the inhibition effciencies increased with the increase in stabilization energies, and with the decrease in adsorption length. The inhibition mechanism and the adsorption modes were discussed. As an example, the inhibition efficiency of furan 2 alcohol was predicted according to the calculated results, and was verified experimentally.