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Article Citation - WoS: 10Citation - Scopus: 10Computational Insight of Lithium Adsorption and Intercalation in Bilayer Tic3(Pergamon-elsevier Science Ltd, 2024) Park, Jongee; Fatima, Syeda AfrinishLithium-ion batteries (LIBs) have gained significant attention owing to their long lifespan. However, these batteries offer unmatched energy storage capacity and suffer from restricted lithium-ion mobility within the electrodes. Here, we employ first-principles calculation to investigate the two-dimensional TiC3 bilayer material. The results exhibit a remarkably high specific capacity of 1277 mAh/g and a low diffusion energy barrier of 0.12 eV. The TiC3 bilayer is anticipated to show high electrical conductivity, maintaining its metallicity due to strong bonding with four Li atoms. Additionally, its high thermal and dynamic stabilities are expected to significantly enhance the battery performance. Notably, the AB stacking bilayer TiC3 experiences a mere 6.01 % increase in volume, considerably smaller compared to the 28 % increase observed in the SiC bilayer. This suggests that TiC3 bilayers remain intact even at the highest concentration of lithium adsorptions. We also explored the solidelectrolyte interface (SEI) formation at the outset of battery operation using reactive force field molecular dynamics simulation. The reactive products of SEI are nicely matched with previous experimental and theoretical findings. All these intriguing properties position the TiC3 bilayer as an exceptionally promising material for use in LIBs.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.