Monolayer TiC anode for (Li, Na, K)-ion battery positive electrode: Structural, electromagnetic, and density of states analysis by discrete Fourier transform computation

In this research article, Li, Na, or K insertion into a new two-dimensional layered TiC2-based material was studied. A vast study on energy-saving by these complexes was probed using computational approaches due to density state analysis of total density of states, electron localization function, and localized orbital locator. A small portion of Li, Na, or K that entered the Ti–C layer to replace the alkali metal sites could improve the structural stability of the electrode material at high multiplicity. Higher Ti–C content can increase battery capacity through Li2TiC2, Na2TiC2, and K2TiC2 nanoclusters for the energy storage process. Nuclear magnetic resonance data have reported the notable amounts for K2TiC2 as the substituted complex for Li2TiC2. It was observed that the increase in the chemical shift anisotropy spans for C10–C12 and C24–C26 atoms of Na or K substitution on Na2TiC2 or K2TiC2. Particular attention was paid to interactions involving lone-pair orbitals, σ and σ* orbitals, π and π* orbitals, and interactions between Li, Na, or K and Ti–C framework. A substitution atom induced change in the projected density of states contribution of the carbon, and titanium atoms would support the concept of long-range electronic communication within these nanoclusters. The combination of electron localization function and localized orbital locator was, therefore, used to determine whether the substitution of Li with Na or K was accompanied by systematic changes in electron localization. The results of this research article represent that the architectural design of M2TiC2 (M = Li, Na, or K) can augment the capacity of battery cells.