Quantum chemical studies on the inhibitive effect of silane derivatives

Hongqiang Fan,Mengmeng Ding,Yufeng Cheng,Qian Li,Dahai Xia

Progress in Organic Coatings（2019）

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摘要

•Study of the inhibitive effect of silane derivatives by DFT calculations.•Atoms O and C connected to Si atoms and terminal groups are active adsorption sites.•Functional groups influence the overall reactivity of the silane molecules.•PropS-SH has the least energy gap and highest reactivity in four kinds of silane.

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关键词

Brass,Silane derivatives,Inhibition of corrosion,DFT calculations

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