Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5 M H2SO4

被引：118
作者：
Musa, Ahmed Y. [1 ]
Kadhum, Abdul Amir H. [1 ]
Mohamad, Abu Bakar [1 ]
Takriff, Mohd Sobri [1 ]
机构：
[1] Univ Kebangsaan Malaysia, Dept Chem & Proc Engn, Bangi 43600, Selangor, Malaysia
来源：
MATERIALS CHEMISTRY AND PHYSICS | 2011年 / 129卷 / 1-2期
关键词：
Ab initio calculations; Molecular dynamics; Electrochemical techniques; Corrosion test; SCHIFF-BASE COMPOUNDS; COLD-ROLLED STEEL; MILD-STEEL; SULFURIC-ACID; HYDROCHLORIC-ACID; DERIVATIVES; ADSORPTION; SIMULATION; EFFICIENCY; COPPER;
D O I：
10.1016/j.matchemphys.2011.05.010
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The inhibition of mild steel corrosion in a 2.5 M H2SO4 solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 degrees C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H2SO4 solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：660 / 665
页数：6
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