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Article Citation - WoS: 51Citation - Scopus: 52A Dft Study of Tic3 as Anode Material for Li-Ion Batteries(Elsevier, 2023) Park, Jongee; Fatima, Syeda AfrinishTwo-dimensional monolayer titanium carbide (TiC3) was used to study as a suitable electrode material for lithium-ion batteries with first principles calculation. The monolayer TiC3 showed excellent structural stability, high mechanical stiffness and good electronic conductance behaviour. The adsorption of Li on the carbon rich composition of titanium carbide monolayer is predicted to be favourable. TiC3 structure has remained the same, preserving its metallicity after Li adsorption with attaining high electrical conductivity during lithiation/delithiation process. Especially, the theoretical specific capacity of TiC3 monolayer is high, up to 1916 mAh/g, which is five times higher than the practical graphite. The low open circuit voltage (0.26 V) and diffusion energy barrier (0.25 eV) are also beneficial for overall performance of LIBs. Importantly, during lithiation the change in area is very small and reaches only 8.1 % for full lithiation indicating that it can avoid the large volume expansion during charge/discharge cycles. Its excellent performance, including high melting temperature, dynamical and mechanical stability, can be credited to the rigidness of the TiC3. Given these advantages, that is, high specific capacity, low Li diffusion energy barrier, low open circuit voltage and high in-plane stiffness, TiC3 monolayer can be a promising anode material for lithium-ion batteries.Article Citation - WoS: 8Citation - Scopus: 8Two-Dimensional Carbon Rich Titanium Carbide (tic3) as a High-Capacity Anode for Potassium Ion Battery(Elsevier, 2024) Fatima, Syeda Afrinish; Park, JongeeIn recent years, two-dimensional (2D) materials, particularly MXenes such as titanium carbide, have gained significant interest for energy storage applications. This study explores the use of potassium-adsorbed TiC3 nanosheets as potential anode materials for potassium ion batteries (KIBs), utilizing first-principles calculations. The investigated electronic, mechanical, and thermal properties of TiC3 demonstrate its suitability as an anode material. The incorporation of potassium into the host material enhances electronic conductivity while maintaining a stable layered structure. Our findings reveal promising adsorption behavior of potassium in TiC3, leading to a high theoretical specific capacity of 958 mAh/g, coupled with a low energy barrier of 0.19 eV for potassium migration, which is indicative of superior electrochemical performance. Moreover, despite the high potassium content, the electrode material shows limited volume expansion of 11.3 %, suggesting good cyclability. Additionally, the equilibrium distance between potassium and TiC3, measured at 3.11 & ring;A, exceeds that of lithium and TiC3 (2.56 & ring;A), potentially augmenting the material's flexibility. Consequently, TiC3 emerges as a promising candidate for KIB anode materials.Article Citation - WoS: 17Citation - Scopus: 17Effects of Fluorination and Thermal Shock on the Photocatalytic Activity of Bi2o3< Nanopowders(Elsevier, 2021) Bouziani, Asmae; Park, Jongee; Ozturk, AbdullahFluorinated Bi2O3 (F-Bi2O3) nanopowder was prepared via fluorination followed by thermal shock of alpha-Bi2O3 nanopowder. The XRD, FTIR, SEM, and DRS characterization techniques were employed to investigate the effects of fluorine (F) insertion into the alpha-Bi2O3 host and the thermal shock from different temperatures. The crystal structure, optical and photocatalytic properties of the F-Bi2O3 nanopowders prepared were researched. The XRD results confirmed the substitution of O2- with F-. The FTIR results revealed that the coordination of Bi atoms changed upon F- substitution. The incorporation of F into the alpha-Bi2O3 host and thermal shock did not influence the morphology but modified the band structure of alpha-Bi2O3, leading to a red-shift in the optical absorption edge. Also, the bandgap narrowed from 2.8 eV to 2.6 eV. The density functional theory calculation proved that the F 2p orbitals were positioned in the valence band (VB), resulting in broader and more spread bands for F-Bi2O3. The results suggested that the photoexcited charge carrier mobility in the valence band (VB) and conduction band (CB) are enhanced upon F insertion into alpha-Bi2O3. The photocatalytic efficiency of the synthesized nanopowders was assessed by the degradation of Bromocresol Green (BG) under visible light illumination. Photocatalytic activity improved upon fluorination. The F-Bi2O3 nanopowders thermally shocked from higher temperatures showed negligible photocatalytic performance. The best photocatalytic performance of 70% BG degradation was realized after 180 min visible irradiation for the F-Bi2O3 nanopowder thermal shocked from 500 degrees C.Article Citation - WoS: 6Citation - Scopus: 7Approximation of Oscillatory Bessel Integral Transforms(Elsevier, 2023) Khan, Suliman; Zaman, Sakhi; Arshad, Muhammad; Alhazmi, Sharifah E.; Khan, Feroz; Park, JongeeThe numerical treatment of oscillatory integrals is a demanding problem in applied sciences, particularly for large-scale problems. The main concern of this work is on the approximation of oscillatory integrals having Bessel-type kernels with high frequency and large interpolation points. For this purpose, a modified meshless method with compactly supported radial basis functions is implemented in the Levin formulation. The method associates a sparse system matrix even for high frequency values and large data points, and approximates the integrals accurately. The method is efficient and stable than its counterpart methods. Error bounds are derived theoretically and verified with several numerical experiments.(c) 2023 International Association for Mathematics and Computers in Simulation (IMACS). Published by Elsevier B.V. All rights reserved.Article Citation - WoS: 6Citation - Scopus: 5Computational Analysis of Tic3 as a High-Efficiency Anode for Calcium-Ion Batteries(Elsevier, 2024) Park, Jongee; Fatima, Syeda AfrinishA comprehensive analysis of the structural, electronic, and thermal properties of TiC3 has been conducted. The calculated thermal expansion coefficient throughout a significant portion of the temperature range leads to a negative value underscoring the material's significance. The carbon-rich polytype of titanium carbide (TiC3) is being proposed for the first time as an anode material for calcium-ion batteries (CIB). The adsorption of Ca2+ ions has been determined to be favorable, with high accommodation of guest atoms and sufficiently rapid ionic mobility. The total volume expansion for a maximum Ca2+ adsorbed TiC3 configuration is calculated to be 8.2 %, which is lower compared to other anode materials for CIBs. Through the calciation of TiC3 up to the highest Ca2+ concentration (Ca7TiC3), an exceptionally high theoretical capacity of 2236 mAh/g has been achieved. Regarding battery rate capability, the lowest diffusion barrier calculated is 0.13 eV, with a remarkably high diffusion coefficient along the corresponding pathway equal to 10-3 cm2/s, indicating the ease of Ca ion movement within the host material. Furthermore, the equilibrium distance (2.5 & Aring;) between our host and guest atoms indicates a robust interaction between them. These findings lay the groundwork for the development of high-performance anode materials for CIBs.
