期刊
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
卷 80, 期 -, 页码 82-90出版社
ELSEVIER
DOI: 10.1016/j.physe.2016.01.024
关键词
Alloy; Modeling studies; Acid inhibition; Monte Carlo simulations
资金
- Center of Research Excellence in Corrosion (CORE-C), at King Fand University of Petroleum & Minerals (KFUPM) Saudi Arabia
- Department of Chemistry, Faculty of Science, Cumhuriyet University, Turkey
DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide (BDTC), 4-(4-bromophenyl)-N'-(4-hydroxybenzylidene)thiazole-2-carbohydrazide (BHTC) recently studied as corrosion inhibitor for steel in acid medium. Electronic parameters relevant to their inhibition activity such as E-HOMO, E-LUMO, Energy gap (Delta E), hardness (eta), softness (sigma), the absolute electronegativity (chi), proton affinity (PA) and nucleophilicity (omega) etc., were computed and discussed. Monte Carlo simulations were applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are in most cases in agreement with experimental results. (C) 2016 Elsevier B.V. All rights reserved.
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