Open AccessTHEORETICAL EVALUATION OF THE PERMEABILITY OF DISCHARGE ITEM (LiOOH) IN Li-O2 BATTERIES
Author(s) -
Ali Hassan,
Cihat Güleryüz
Publication year - 2021
Publication title -
latin american applied research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.123
H-Index - 23
eISSN - 1851-8796
pISSN - 0327-0793
DOI - 10.52292/j.laar.2021.595
Subject(s) - solvation , molecular orbital , chemistry , lithium (medication) , density functional theory , electronegativity , raman spectroscopy , computational chemistry , dipole , molecule , organic chemistry , medicine , physics , optics , endocrinology
Both lithium ions and protons have been directly implicated in oxygen reduction and evolutionary responses and lithium hydroperoxide and lithium hydroxide are recognized as prevailing discharge ingredients. Attributes of lithium hydroperoxide shall be evaluated in principle. Impressively, the reaction of lithium hydroperoxide to triiodide shows quicker material properties, which allows a slightly lower excessive-potential during the charging cycle. The frontier molecular orbitals (FMOs), UV-Vis, and solvation model-based studies remained unknown. Therefore, we intended to study the Reaction path study, natural bond orbital, FMOs, UV-VIS, thermodynamic properties and medium influence on solvation energies, dipole moment, FT-IR and FT-Raman using polarizable continuum model (PCM) and density-based solvation model (SMD). The electronic properties of the molecule were calculated by M06-2X/6-31G (d,P) and B3LYP/6-31G (d,p) level of theories. Natural bond orbital discloses that the optimum stabilization energy managed to reach 39.64 kJ / mol, which is accountable for the extra stability of the compound. Based on materials impacts on FT-IR and FT-Raman intensities are identified in the understudy compound. Frequencies improved from gas to the solvent process.