Mechanistic studies of the influence of halogen substituents on the corrosion inhibitive efficiency of selected imidazole molecules: A synergistic computational and experimental approach
By Abdulazeez, Ismail; Zeino, Aasem; Kee, Choon Wee; Al-Saadi, Abdulaziz A.; Khaled, Mazen; Wong, Ming Wah; Al-Sunaidi, Abdullah A.
Published in Applied Surface Science
2019
Abstract
Adsorption behavior and corrosion inhibition mechanism of imidazole and its C2-halogenated analogues (with the halogen atoms being Cl, Br or I) on Fe(1 0 0) surface were investigated by DFT periodic slab calculations and electrochemical techniques. DFT calculations revealed that C2-halogenated imidazoles adopt the tilted conformation on Fe surface with a significantly lengthened C
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