Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium
Moussa OuakkiLaboratory of Materials, Electrochemistry and Environment (LMEE), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, MoroccoM. GalaiLaboratory of Materials Engineering and Environment: Modelling and Application (LMEEMA), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, MoroccoMohamed RbaaLaboratory Agro-Resources, Polymers and Process Engineering, Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, MoroccoAshraf S. AbousalemChemistry Department, Faculty of Science, Mansoura University, El-Mansoura, 35516, EgyptB. LakhrissiLaboratory of Materials Engineering and Environment: Modelling and Application (LMEEMA), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, MoroccoEl Housseine RifiLaboratory of Organic Synthesis and Extraction Processes (LOSEP), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, MoroccoMohammed CherkaouiLaboratory of Materials, Electrochemistry and Environment (LMEE), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, Morocco
2019en
ABI
Annotatsiya
respectively. EISdatais analyzed to model the inhibition process through appropriate equivalent circuit model. Thermodynamic and kinetic parameters controlling the adsorption process are calculated and discussed. DFT calculations are carried out at the B3LYP levels of theory with 6-31G (d,p) basis stein gas and aqueous phase for neutral and protonated forms. Quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors.
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