Abstract
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.
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