Yun Wang1, Zhen Wang2, Lei Zhang1,*, Minxu Lu1
Journal of Renewable Materials, Vol.8, No.7, pp. 819-932, 2020, DOI:10.32604/jrm.2020.09395
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… More >
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