缓蚀剂哌啶在不锈钢钝化膜表面吸附行为的量子化学从头算研究

采用多种量子化学方法对缓蚀剂哌啶进行计算，由构象转变能垒确定了分子的吸附构象。以Ｏ－Ｆｅ－Ｏ－Ｆｅ－Ｏ和Ｏ－Ｃｒ－Ｏ－Ｃｒ－Ｏ模拟氧化膜的一维链，施行量化学从头算研究，得到了分子的稳定构型及电子结构。根据化学反应普遍扰理论分析能动蚀剂与氧化膜的作用方式。

A STUDY ON ADSORPTION BEHAVIOUR OF INHIBITOR PIPERIDINE ON PASSlVE FILM OF STAINLESS STEEL BY QUANTUM CHEMISTRY ab initio METHOD

Three kinds of quantum chemistry methods, semiemperical SCF/PM3(improved MNDO) and abinitio SCF/STO-3G and SCF/6-31G, were applied to clarify the origin of the good inhibition performanceof piperidine (PD) on passive film of stainless steel. According to the data of formation heat and absoluteenergy of molecules with different possible conformation, the chair style conformation of PD is stable. WithO-Fe-O-Fe-O and O-Cr-O-Cr-O being succedaneums of one dimension oxide film, the optimized geometryand electron energy level of these molecules were calculated by ab initio SCF/STO-3G. On the basis ofchemical reaction generalized perturbation theory, the interaction between inhibitor PD and metal oxidewas discussed. The results indicated that the adsorption of PD on passive film is a charge control reaction.The adsorption of PD can be ascribed to N atom acting as electron donor to chalets with Fe and Cr atomsin oxide film. The obtained adsorption bond energy is in agreement with the single bond energy of normalFe, Cr complexes including nitrogen atom. Moreover, the adsorption orientation of PD on passive film wasdeduced preliminarily.