Theoretical study on the corrosion inhibitor potential of moxifloxacin for API 5L X-52 steel in acidic environment

2nd International Conference on Science and Sustainable Development "The Role of Science in Novel Research and Advances in Technology"

自然科学;经济学

Ikpi, M.E.^1 ; Abeng, F.E.^1

Corrosion and Electrochemistry Research Laboratory, Department of Pure and Applied Chemistry, University of Calabar, P.M.B. 1115, Calabar, Nigeria^1

关键词: Acidic environment;    Corrosion process;    Electrophilicity index;    Inhibition efficiency;    Inhibitor molecules;    Number of electrons;    Quantum chemical parameters;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/173/1/012018/pdf
DOI  :  10.1088/1755-1315/173/1/012018

学科分类：自然科学（综合）

来源: IOP

【 摘 要 】

Density functional theory (DFT) is used to obtain the energy of an electron in the ground state which in turn enables the prediction of the inhibition efficiency of a molecule in the corrosion of metals. The electronic and molecular structure relationship of moxifloxacin acting as corrosion inhibitor on the corrosion of API 5L X-52 steel in acidic media was studied using DFT with B3LYP basis set. Quantum chemical parameters calculated from the Density functional theory model were as follows; EHOMO , ELUMO , electronegativity χ, global hardness η, electrophilicity index ω, the number of electrons transferred from the inhibitor molecule to the metal ΔN and energy of the back-donation (ΔEback-donation ). The outcome of the analysis suggests that the studied molecule functions as an effective additive that slows down the corrosion process, and the data corroborates experimental results earlier reported.