201703有机硫化合物用于低碳钢酸性介质缓蚀剂：缓蚀效率与化学机构的关系-腐蚀文献学习笔记
Abstract:The effects of thiourea (TU)酸蜂 ,methylthiourea (MTU) and phenylthiourea (PTU) on the corrosion behaviour of mild steel in0.1 Msolution of H2SO4 have been investigated in relation to the concentration of thioamides (–CS–NH2). These compounds areall similar on one side of the thiocarbonly group and different on the other. The experimental data obtained using the techniquesof Rp (polarisation resistance) and EIS (electrochemical impedance spectroscopy). The results showed that these compoundsrevaled a good corrosion inhibition, phenylthiourea being the most efficient and thiourea the least.
The effect of molecular structure on the inhibition efficiency on corrosion has been investigated by ab initio quantum chemicalcalculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecularorbital (LUMO) energy levels二点委夜蛾 , LUMO–HOMO energy gap and molecular orbital densities were calculated. The relationsbetween the inhibition efficiency and some quantum parameters have been discussed and obvious correlations were found. Thehighest values of the HOMO densities were found in the vicinity of the sulphur atom indicating it as most probable adsorptioncentre.
摘要：本文考察了低碳钢表面硫脲、甲硫脲、苯基硫脲在0.1M硫酸中的腐蚀行为与其硫代酰胺集中性的对应关系今日天下通 。以上化合物的一端具有相同的硫代羰基，而另一端有所不同。本文采用极化电阻与电化学阻抗谱技术获得实验数据。实验结果表明巨头麝香龟 ，以上化合物均表现出良好腐蚀抑制作用牡丹江民心网 ，其中苯硫脲缓蚀最优，硫脲最次。姜柔伊
本文利用从头算量子化学计算方法评估了化学结构对缓蚀作用的影响。通过计算其电子特性（如最高占有分子轨道、最低未占分子轨道、最高占有-最低未占分子轨道能隙、分子轨道密度等），讨论了缓蚀效果与量子参数之间的关系规律并发现了明显关联李君华 。在硫原子附近发现了高密度的最高占有分子轨道，该发现说明硫原子是最有可能的吸附中心。
Conclusion：Thiourea文明试炼场 , methylthiourea (MTU) and phenylthiourea(PTU) are effective inhibitors of corrosionof mild steel exposed to 0.1 MH2SO4 solution. Replacingof hydrogen atom of amino group of thioureamolecule by methyl and phenyl groups causedthe increase in percent inhibition efficiencies. Theirinhibition efficiencies increase in the order of phenylthiourea> methylthiourea > thiourea. The presenceof aromatic ring and increasing volumes of the moleculesare reasons for this sequence. As the chemicalstructures of the inhibitor molecules change systematicallythe inhibition efficiencies also change systematically.
Percent inhibition efficiencies were explained in
terms of molecular parameters. Since these electronicproperties can change by an addition of a functionalgroup to the molecule宜昌市一中 , inhibitor efficiency can be treated as a controlled property. The synthesis of bettercorrosion inhibitors then can be achieved by controllingelectronic properties of a selected group of targetmolecules. In addition the correlations between inhibitionefficiency and molecular parameters can beused for preselection of new inhibitors which are atthe moment is taken essentially from empirical knowledge.Also the localisation of frontier orbitals and thecharge distributions can be used to explain the electron
transfer mechanism between inhibitor molecules and
the metals in contact.
Abstract:The effects of thiourea (TU)酸蜂 ,methylthiourea (MTU) and phenylthiourea (PTU) on the corrosion behaviour of mild steel in0.1 Msolution of H2SO4 have been investigated in relation to the concentration of thioamides (–CS–NH2). These compounds areall similar on one side of the thiocarbonly group and different on the other. The experimental data obtained using the techniquesof Rp (polarisation resistance) and EIS (electrochemical impedance spectroscopy). The results showed that these compoundsrevaled a good corrosion inhibition, phenylthiourea being the most efficient and thiourea the least.
The effect of molecular structure on the inhibition efficiency on corrosion has been investigated by ab initio quantum chemicalcalculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecularorbital (LUMO) energy levels二点委夜蛾 , LUMO–HOMO energy gap and molecular orbital densities were calculated. The relationsbetween the inhibition efficiency and some quantum parameters have been discussed and obvious correlations were found. Thehighest values of the HOMO densities were found in the vicinity of the sulphur atom indicating it as most probable adsorptioncentre.
摘要：本文考察了低碳钢表面硫脲、甲硫脲、苯基硫脲在0.1M硫酸中的腐蚀行为与其硫代酰胺集中性的对应关系今日天下通 。以上化合物的一端具有相同的硫代羰基，而另一端有所不同。本文采用极化电阻与电化学阻抗谱技术获得实验数据。实验结果表明巨头麝香龟 ，以上化合物均表现出良好腐蚀抑制作用牡丹江民心网 ，其中苯硫脲缓蚀最优，硫脲最次。姜柔伊
本文利用从头算量子化学计算方法评估了化学结构对缓蚀作用的影响。通过计算其电子特性（如最高占有分子轨道、最低未占分子轨道、最高占有-最低未占分子轨道能隙、分子轨道密度等），讨论了缓蚀效果与量子参数之间的关系规律并发现了明显关联李君华 。在硫原子附近发现了高密度的最高占有分子轨道，该发现说明硫原子是最有可能的吸附中心。
Conclusion：Thiourea文明试炼场 , methylthiourea (MTU) and phenylthiourea(PTU) are effective inhibitors of corrosionof mild steel exposed to 0.1 MH2SO4 solution. Replacingof hydrogen atom of amino group of thioureamolecule by methyl and phenyl groups causedthe increase in percent inhibition efficiencies. Theirinhibition efficiencies increase in the order of phenylthiourea> methylthiourea > thiourea. The presenceof aromatic ring and increasing volumes of the moleculesare reasons for this sequence. As the chemicalstructures of the inhibitor molecules change systematicallythe inhibition efficiencies also change systematically.
Percent inhibition efficiencies were explained in
terms of molecular parameters. Since these electronicproperties can change by an addition of a functionalgroup to the molecule宜昌市一中 , inhibitor efficiency can be treated as a controlled property. The synthesis of bettercorrosion inhibitors then can be achieved by controllingelectronic properties of a selected group of targetmolecules. In addition the correlations between inhibitionefficiency and molecular parameters can beused for preselection of new inhibitors which are atthe moment is taken essentially from empirical knowledge.Also the localisation of frontier orbitals and thecharge distributions can be used to explain the electron
transfer mechanism between inhibitor molecules and
the metals in contact.