Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors
作者： Maryam Dehdab , Mehdi Shahraki , Sayyed Mostafa Habibi-Khorassani
DOI: 10.1007/S00726-015-2090-2
关键词:
摘要: Inhibition efficiencies of three amino acids [tryptophan (B), tyrosine (c), and serine (A)] have been studied as green corrosion inhibitors on carbon steel using density functional theory (DFT) method in gas aqueous phases. Quantum chemical parameters such EH OMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied hardness (η), polarizability ([Formula: see text]), total negative charges atoms (TNC), volume (MV) energy (TE) calculated at the B3LYP level with 6-311++G** basis set. Consistent experimental data, theoretical results showed that order inhibition efficiency is tryptophan (B) > (C) (A). In to determine possible sites nucleophilic electrophilic attacks, local reactivity has evaluated through Fukui indices.
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sci-hub.se 参考文章(53)
D. Ben Hmamou, R. Salghi, A. Zarrouk, H. Zarrok, R. Touzani, B. Hammouti, A. El Assyry, Investigation of corrosion inhibition of carbon steel in 0.5 M H2SO4 by new bipyrazole derivative using experimental and theoretical approaches Journal of environmental chemical engineering. ,vol. 3, pp. 2031- 2041 ,(2015) , 10.1016/J.JECE.2015.03.018
Frank Jensen, Introduction to Computational Chemistry ,(2006)
Jian-Min Zhang, Dou-Dou Wang, Ke-Wei Xu, Calculation of the surface energy of bcc transition metals by using the second nearest neighbor modified embedded atom method Applied Surface Science. ,vol. 252, pp. 8217- 8222 ,(2006) , 10.1016/J.APSUSC.2005.10.043
Anmin Liu, Xuefeng Ren, Jie Zhang, Chong Wang, Peixia Yang, Jinqiu Zhang, Maozhong An, Drew Higgins, Qing Li, Gang Wu, Theoretical and experimental studies of the corrosion inhibition effect of nitrotetrazolium blue chloride on copper in 0.1 M H2SO4 RSC Advances. ,vol. 4, pp. 40606- 40616 ,(2014) , 10.1039/C4RA05274A
P. K. Chattaraj, S. Sengupta, Popular Electronic Structure Principles in a Dynamical Context The Journal of Physical Chemistry. ,vol. 100, pp. 16126- 16130 ,(1996) , 10.1021/JP961096F
Hengliang Wang, Xueye Wang, Hanlu Wang, Ling Wang, Aihong Liu, DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors Journal of Molecular Modeling. ,vol. 13, pp. 147- 153 ,(2006) , 10.1007/S00894-006-0135-X
M.S. Masoud, M.K. Awad, M.A. Shaker, M.M.T. El-Tahawy, The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel Corrosion Science. ,vol. 52, pp. 2387- 2396 ,(2010) , 10.1016/J.CORSCI.2010.04.011
Sudhish Kumar Shukla, Ashish Kumar Singh, Ishtiaque Ahamad, M.A. Quraishi, Streptomycin: A commercially available drug as corrosion inhibitor for mild steel in hydrochloric acid solution Materials Letters. ,vol. 63, pp. 819- 822 ,(2009) , 10.1016/J.MATLET.2009.01.020
K.F. Khaled, Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles Electrochimica Acta. ,vol. 53, pp. 3484- 3492 ,(2008) , 10.1016/J.ELECTACTA.2007.12.030
M. Şahin, G. Gece, F. Karcı, S. Bilgiç, Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium Journal of Applied Electrochemistry. ,vol. 38, pp. 809- 815 ,(2008) , 10.1007/S10800-008-9517-3