Quantum chemical studies on the inhibitive effect of silane derivatives

被引:8
作者
Fan, Hongqiang [1 ]
Ding, Mengmeng [1 ]
Cheng, Yufeng [2 ]
Li, Qian [2 ,3 ,4 ,5 ]
Xia, Dahai [6 ]
机构
[1] Shanghai Univ, Sch Mat Sci & Engn, Inst Mat, Lab Microstruct, 149 Yanchang Rd, Shanghai 200072, Peoples R China
[2] Shanghai Univ, Mat Genome Inst, 99 Shangda Rd, Shanghai 200444, Peoples R China
[3] Shanghai Univ, State Key Lab Adv Special Steel, 99 Shangda Rd, Shanghai 200444, Peoples R China
[4] Shanghai Univ, Sch Mat Sci & Engn, 99 Shangda Rd, Shanghai 200444, Peoples R China
[5] Shanghai Univ, Shanghai Key Lab Adv Ferromet, 99 Shangda Rd, Shanghai 200444, Peoples R China
[6] Tianjin Univ, Sch Mat Sci & Engn, Tianjin 300072, Peoples R China
基金
中国国家自然科学基金;
关键词
Brass; Silane derivatives; Inhibition of corrosion; DFT calculations; SOL-GEL COATINGS; CORROSION PROTECTION; MILD-STEEL; BRASS CORROSION; COPPER SURFACE; NANOPARTICLES; DFT;
D O I
10.1016/j.porgcoat.2018.10.029
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
The correlation between the molecular structure and corrosion inhibition of silane derivatives including 3-mercaptopropyltrimethoxysilane (PropS-SH), dodecyltrimethoxysilane (DTMS), 3-aminopropyl(trimethoxy)silane (APS) and chloropropyl (trimethoxy)silane (CPTMS) was investigated by density functional calculations. It is found that the atoms O, C connected with Si atoms and terminal functional groups in silane molecules are active adsorption sites. The functional groups attached to the alkoxy carbon chain have an influence on the overall reactivity of the silane molecules. The PropS-SH molecules has the least energy gap and the highest reactivity, and therefore has the highest inhibition efficiency among the investigated inhibitors.
引用
收藏
页码:92 / 96
页数:5
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