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Quantum chemical elucidation on corrosion inhibition efficiency of Schiff base: DFT investigations supported by weight loss and SEM techniques
International Journal of Low-Carbon Technologies ( IF 2.3 ) Pub Date : 2020-02-05 , DOI: 10.1093/ijlct/ctz074
Ahmed Al-Amiery 1 , Taghried A Salman 2 , Khalida F Alazawi 3 , Lina M Shaker 1 , Abdul Amir H Kadhum 4 , Mohd S Takriff 4
Affiliation  

The corrosion inhibition of Schiff base, namely 2-((2-hydroxy-5-methoxybenzylidene)amino)pyridine (HMAP), for mild steel (MS) in a 1 M hydrochloric acid environment was investigated by means of weight loss and scanning electron microscopy techniques. Quantum chemical calculation based on density functional theory (DFT) was carried out on HMAP. Results illustrated that HMAP is a superior inhibitor for the corrosion of MS in 1.0M hydrochloric acid environment, and inhibition efficiency is higher than 90.0% at 0.5 g/L HMAP. Inhibition performance increases with regard to concentration increase and inhibition performance decreases when raising temperature. Adsorption of the inhibitor on the MS surface followed Langmuir adsorption isotherm and the value of the free energy of adsorption; ΔGads indicated that the adsorption of HMAP was a physisorption/chemisorption process. The DFT refers to perfect correlation with methodological inhibition performance.

中文翻译:

席夫碱腐蚀抑制效率的量子化学阐明:重量损失和SEM技术支持DFT研究

通过失重和扫描电子研究了席夫碱(2-((2-羟基-5-甲氧基亚苄基)氨基)吡啶(HMAP)在1 M盐酸环境中对低碳钢(MS)的腐蚀抑制作用。显微镜技术。在HMAP上进行了基于密度泛函理论(DFT)的量子化学计算。结果表明,HMAP是1.0M盐酸环境中MS腐蚀的优良抑制剂,在0.5 g / L HMAP的条件下,抑制效率高于90.0%。浓度增加时抑制性能增加,而温度升高则抑制性能降低。抑制剂在MS表面的吸附遵循Langmuir吸附等温线和吸附自由能的值; ΔG广告表明HMAP的吸附是一个物理吸附/化学吸附过程。DFT是指与方法学抑制性能的完美关联。
更新日期:2020-02-05
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