Study of the ionic liquids� electrochemical reduction using experimental and computational methods

Abdalmageed Saadaldeen Mohammed, S. and Yahya, W.Z.N. and Bustam, M.A. and Kibria, M.G. and Masri, A.N. and Mohd Kamonwel, N.D. (2022) Study of the ionic liquids� electrochemical reduction using experimental and computational methods. Journal of Molecular Liquids, 359.

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Abstract

Ionic liquids (ILs) as electrolytes have attracted attention because of their distinctive properties. Numerous studies on the electrochemical stability of the ILs have been published. However, a deep understanding of the parameters that affect the reduction stability is highly required. In this study, the reduction potentials of five ILs including two novel ILs that contain 1,2,4-triazolium as cation were evaluated experimentally using cyclic voltammetry (CV) and compared with computational modeling using Tmolex software and Conductor like Screening Model for Real Solvents (COSMO-RS). We investigate the parameters that affect the ILs� reduction stability such as the lowest unoccupied molecular orbital (LUMO) energy levels of the cations and anions, as well as the effect of the molecular interaction between them. We conclude that while using the computational method, the individual values of the LUMO of the cations or anions without taking into consideration the molecular interaction might misguide the prediction of the ILs reduction stability. © 2022 Elsevier B.V.

Item Type: Article
Impact Factor: cited By 0
Uncontrolled Keywords: Computational methods; Cyclic voltammetry; Electrolytic reduction; Ionic liquids; Molecular interactions; Molecular orbitals; Molecular structure; Positive ions, Computational modelling; Conductor-like screening model for real solvents; Electrochemical reductions; Electrochemical stabilities; Liquid reduction; Lowest unoccupied molecular orbital; Lowest unoccupied molecular orbital energy levels; Property; Reduction potential; Reduction stability, Stability
Depositing User: Ms Sharifah Fahimah Saiyed Yeop
Date Deposited: 26 Jul 2022 08:19
Last Modified: 26 Jul 2022 08:19
URI: http://scholars.utp.edu.my/id/eprint/33350

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