盐酸介质中咪唑离子液体对碳钢缓蚀作用的机理研究  

Mechanism of Imidazole Ionic Liquid as Corrosion Inhibitors for Carbon Steel in Hydrochloric Acid Medium

作　　者：田国才[1] 袁楷涛 TIAN Guocai;YUAN Kaitao(State Key Laboratory of Complex Non-ferrous Metal Resources Clean Utilization,Kunming University of Science and Technology,Kunming 650093,China)

机构地区：[1]昆明理工大学省部共建复杂有色金属资源清洁利用国家重点实验室,云南昆明650093

出　　处：《昆明理工大学学报（自然科学版）》2018年第4期9-19,共11页Journal of Kunming University of Science and Technology(Natural Science)

基　　金：国家自然科学基金项目(51774158;5126402);云南省中青年学术技术带头人后备人才培养项目(2011CI013)

摘　　要：采用量子化学方法研究了三种离子液体1-丁基-3-甲基咪唑硝酸盐([BMIM]NO3),1-丁基-3-甲基-咪唑四氟化硼酸盐([BMIM]BF4)和1-丁基-2,3-二甲基咪唑四氟化硼酸盐([BDMIM]BF4)的局部和全局活性.研究表明其缓释效率顺序为[BMIM]NO3>[BMIM]BF4>[BDMIM]BF4,这与电化学和失重方法测试的实验结果一致.建立了离子液体的量子化学参数与其缓蚀效率之间的定量构效关系,计算结果与实验符合很好.采用分子动力学模拟方法研究了1 mol/L的盐酸溶液中三种离子液体在碳钢表面的吸附行为和缓释机理,发现三种离子液体的阳离子中的咪唑环都平行地吸附在铁表面上,阴离子NO-3与铁表面的相互作用比BF-4与铁表面相互作用强.研究结果可为今后设计和筛选绿色离子液体缓蚀剂提供理论指导.The global and local reactivity of three ionic liquids（ILs） named 1-Butyl-3-methyl-imidazolium nitrate（[BMIM]NO3）,1-Butyl-3-methyl-imidazolium tetrafluoroborate（[BMIM]BF4） and 1-Butyl-2,3-dimethyl-imidazoliumtetrafluoroborate（[BDMIM]BF4） were studied with quantum chemical calculations. It is found that the order of inhibition efficiency is[BMIM]NO3 〉[BMIM]BF4 〉[BDMIM]BF4,which is consistent with electrochemical and weight loss experimental results. A good correlation between the inhibition corrosion efficiency and quantum chemical parameters was obtained by quantitative structure activity relationship（QSAR）,and the theoretical results agree well with the experimental results. Molecular dynamics simulations were used to reveal the inhibition mechanism and adsorption behavior of three ionic liquids on mild steel in 1 M HCl solution. It is found that the imidazole rings of these three kinds of ionic liquid can be adsorbed parallel on the Fe（110） surface,while the interaction between NO-3 and Fe surface is also stronger than BF4^-. The results can be used for future research on the selection and design of new green ionic liquids corrosion inhibition.

关 键 词：离子液体 缓蚀剂 量子化学计算 动力学模拟 缓蚀机理 定量构效关系 

分 类 号：TG174.42[金属学及工艺—金属表面处理]