嘧啶类缓蚀剂对酸性介质中奥氏体不锈钢的缓蚀量化构效影响研究

发布时间：2018-06-06 16:52

  本文选题：腐蚀 + 缓蚀剂　； 参考：《表面技术》2015年03期

【摘要】：目的使用基于密度泛函(DFT)的量子化学法,研究嘧啶类缓蚀剂的分子结构和在酸性介质中对碳钢的缓蚀效率之间的关系。方法通过计算前线轨道能量(最高占据轨道和最低空轨道)、电荷分布、绝对电负性(χ)、偶极矩(μ)和转移电子数(ΔN)等量化参数,确定与缓蚀效率之间的关系。结果DHPMs缓蚀剂的缓蚀效率随着EHOMO值的增大而提高,随着ELUMO值的减小而提高,随着前线轨道能级差值(ELUMO-EHOMO)的减小而提高,随着转移电子数ΔN增大而提高。含有N原子的区域最有可能失电子并吸附在金属铁表面活性位置。结论由于DHPMⅠ的嘧啶环供电子能力较强,致使DHPMⅠ比DHPMⅡ的缓蚀效率高。
[Abstract]:Aim to study the relationship between the molecular structure of pyrimidine corrosion inhibitor and the inhibition efficiency of pyrimidine corrosion inhibitor on carbon steel in acidic medium by using DFT-based quantum chemistry method. Methods by calculating the quantization parameters of frontier orbital energy (the highest occupied orbit and the lowest empty orbit), charge distribution, absolute electronegativity (蠂 ~ 2), dipole moment (渭) and transfer electron number (螖 N), the relationship between these parameters and the corrosion inhibition efficiency was determined. Results the inhibitive efficiency of DHPMs increased with the increase of emo value, with the decrease of Eumo value, with the decrease of the energy level difference of frontier orbit and with the increase of transfer electron number 螖 N. The region containing N atom is most likely to lose electrons and adsorb on the surface active position of metal iron. Conclusion the corrosion inhibition efficiency of DHPM 鈪，

本文编号：1987440