eprintid: 16551
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/65/51
datestamp: 2023-12-19 03:23:03
lastmod: 2023-12-19 03:23:03
status_changed: 2023-12-19 03:06:27
type: article
metadata_visibility: show
creators_name: Abdalmageed Saadaldeen Mohammed, S.
creators_name: Yahya, W.Z.N.
creators_name: Bustam, M.A.
creators_name: Kibria, M.G.
creators_name: Masri, A.N.
creators_name: Mohd Kamonwel, N.D.
title: Study of the ionic liquids� electrochemical reduction using experimental and computational methods
ispublished: pub
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
note: cited By 7
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.
date: 2022
publisher: Elsevier B.V.
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85130937208&doi=10.1016%2fj.molliq.2022.119219&partnerID=40&md5=3d327a2c26863e74555b67f5c9d174e3
id_number: 10.1016/j.molliq.2022.119219
full_text_status: none
publication: Journal of Molecular Liquids
volume: 359
refereed: TRUE
issn: 01677322
citation:   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.   ISSN 01677322