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ARTICLE
Theoretical Insights into the Inhibition Performance of Three Neonicotine Derivatives as Novel Type of Inhibitors on Carbon Steel
Yun Wang1, Zhen Wang2, Lei Zhang1,*, Minxu Lu1
1 University of Science and Technology Beijing, Beijing, 100083, China
2 Nanjing University of Aeronautics and Astronautics, Nanjing, 211106, China
* Corresponding Author: Lei Zhang. Email:
(This article belongs to the Special Issue: Green Coating and Film for Degeneration Protection)
Journal of Renewable Materials 2020, 8(7), 819-932. https://doi.org/10.32604/jrm.2020.09395
Received 10 December 2019; Accepted 18 February 2020; Issue published 01 June 2020
Abstract
The adsorption process of new nicotinic derivatives on Fe (110) surface
and diffusion of corrosive particles in inhibition film were studied by quantum
chemistry and molecular dynamics simulation, and inhibition mechanism of
inhibitor was discussed. The results indicated that the main active sites of three
inhibitors are located in N atoms on the five membered ring. The inhibitor
YM-1 has the strongest activity of electrophilic reaction, and the adsorption process of inhibitor molecules is polycentric chemisorption. The adsorption energy
for inhibitors followed the order of YM-1 > YM-2 > YM-3. The adsorption film
YM-1 more effectively impedes the diffusion and migration of the corrosive particles, and also has the best inhibitory effect on Cl-
. In addition, the bond energy
of chemical bond formed between inhibitor and Fe atom increases as the increase
of temperature. The interaction between corrosive particles and inhibitors is dominated by Van der Waals force.
Keywords
Cite This Article
Wang, Y., Wang, Z., Zhang, L., Lu, M. (2020). Theoretical Insights into the Inhibition Performance of Three Neonicotine Derivatives as Novel Type of Inhibitors on Carbon Steel.
Journal of Renewable Materials, 8(7), 819–932. https://doi.org/10.32604/jrm.2020.09395
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