物理学报Issue(20)：159-164,6.DOI:10.7498/aps.62.203102
缓蚀剂在铜表面吸附行为的研究
Adsorption behavior of inhibitor on copper surface
摘要
Abstract
The global and local activity of benzotrialole (BTA) and 2,5-Dimercapto-1,3,4-thiadiazole (DMTD) are calculated by density function theory. Thermodynamic properties of BTA and DMTD are simulated by molecular dynamics. The corrosion inhibition effect of mixed system inhibitor is studied through corrosion test. The results show that the inhibition efficiency of DMTD is larger than that of BTA. There are several active sites which focus on N and S atoms. So the inhibitors are absorbed on the surface of Cu in the parallel direction. The specific heat capacities of Cu absorbing inhibitor are the same as those without Cu adsorbing inhibitor at room temperature. The specific heat capacities increase with inhibitor increasing. They provide the reference for the selection of the inhibitor. The effect of mixed system inhibitor is better and the best mixed ratio is BTA:DMTD=1:1.关键词
密度泛函理论/分子动力学方法/反应活性/热力学性质Key words
density function theory/molecular dynamics/reactivity/thermodynamic properties引用本文复制引用
刘娜娜,孙建林,夏垒,曾颖峰..缓蚀剂在铜表面吸附行为的研究[J].物理学报,2013,(20):159-164,6.基金项目
国家科技支撑计划重点项目(批准号:2011BAE23B00)和国家自然科学基金(批准号:51274037)资助的课题.*Project supported by the Key Program of the National Technology Research and Development Program of the Ministry of Science and Technology of China (Grant No.2011BAE23B00) and the National Natural Science Foundation of China (Grant No.51274037) （批准号:2011BAE23B00）
