期刊
CORROSION SCIENCE
卷 105, 期 -, 页码 170-176出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.corsci.2016.01.014
关键词
Copper; Modeling studies; Cluster model; Corrosion inhibition
Interaction energies of benzenthiol and its derivatives on copper surface are calculated via cluster model by using DFT quantum mechanic calculations at B3LYP/LANL1 MB level of theory. The interaction energy and many other calculated descriptors are subjected to regression analysis in order to derive a suitable quantitative structure-inhibition relationship model for the corrosion inhibition study of the inhibitors in sulfuric acid solution. It is shown that, a combination of the interaction energy (E-int) and a hydrogen depleted molecular graph descriptor (B-behm) illustrate the corrosion inhibition of benzenethiol derivatives and more than 99% of inhibitions imposed can be well described. (C) 2016 Published by Elsevier Ltd.
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