期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 279, 期 -, 页码 342-350出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2019.01.136
关键词
Adsorption; Citrulline; Corrosion inhibition; Density functional theory; Green compounds; Mild steel; Molecular dynamics simulations
资金
- Information Technology Centre at King Fahd University of Petroleum and Minerals (KFUPM), Saudi Arabia
Both quantum chemical calculations and molecular dynamics simulations enabled better understanding of mild steel corrosion inhibitions by citrulline (CE), quercetin (QN), and bonducellin (BN) as green compounds, at molecular level. The theoretical study gave insights to the active sites, chemical reactivity and possible interaction mechanism between the inhibitor compounds and mild steel surface. The compounds showed sufficient nucleophilicity in sulfuric acid medium to indicate their low propensity to accept electron from mild steel, to affirm their corrosion inhibition effects. Based on the obtained theoretical parameters, these compounds could be ranked in the order of QN > BN > CE for their degrees of inhibition efficiencies. These compounds bound onto iron surface spontaneously with binding energies of 570.95 kcal/mol, 563.96 kcal/mol, and 539.23 kcal/mol for QN, BN, and CE respectively. (C) 2019 Elsevier B.V. All rights reserved.
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