摘要
通过电化学测试和分子动力学模拟研究了5-巯基-2-氨基-1,3,4噻二唑(AMT)和5-甲基-2-氨基-1,3,4噻二唑(MATD)在硫-乙醇溶液中对金属铜的缓蚀性能。电化学测试表明,缓蚀剂的加入有效降低了铜电极的腐蚀电流密度,抑制了铜电极的腐蚀,两种缓蚀剂的缓蚀效率为AMT>MATD。量化计算和分子动力学模拟得到了缓蚀剂分子的活性位点和在铜(111)面的吸附形态。两种缓蚀剂的缓释效率的理论评价与电化学测试结果相一致。
Inhibitive activity of 5-Mercapto-2-amino-1 ,3 ,4-thiadiazole（ AMT） and 5-methyl 2-amino-1 ,3 ,4-thiadiazole（ MATD） on copper in sulfur-ethanol was investigated by electrochemical measurement and molecular dynamic simulation. The Tafel polarization curves indicated that two kinds of inhibitors effectively decreased the corrosion current density and inhibited the corrosion of copper electrode,while the inhibition efficiency of was AMT〉MATD. The active site of molecular adsorption behavior at the Cu（ 111 ） was studied by quantitative calculation and molecular dynamic simulation. The quantitative calculation result showed the inhibition per-formance evaluated by the theoretical method was consistent with the Tafel polarization curves results.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2017年第4期518-522,共5页
Chemical Research and Application
基金
辽宁省教育厅第三批特聘教授支持计划(2014-323)资助
辽宁省创新团队项目(LT2015001)资助
国家自然科学基金项目(21606023)资助
关键词
噻二唑衍生物
缓蚀剂
极化曲线
分子动力学模拟
thiadiazole derivatives
inhibitor
polarization curves
molecular dynamic simulation
