Investigation of cathode properties of two-dimensional NbS2Cl2 for Li and Na-ion batteries using density functional theory

Exploring novel two-dimensional materials (2D) for electrode and electrochemical storage applications stands as a pivotal pursuit in advancing renewable energy technologies. While recent research has predominantly focused on anode materials, cathode materials have received comparatively lesser attention. This study delves into the potential cathode applications of the novel two-dimensional material NbS2Cl2 using density functional theory. Fundamental properties, encompassing electronic and thermodynamic attributes, were scrutinized to comprehend the material’s characteristics. Our investigation extended to examining the adsorption and diffusion properties of these electrode materials. Comprehensive calculations of mechanical and thermodynamic properties reaffirmed the stability of this system. Upon adsorption of Li/Na atoms, the conducting nature emerged, evident through charge density difference and projected density of states (PDOS). Our findings notably reveal minimal diffusion barriers of 1.5 eV and 0.35 eV for Li and Na atoms. Moreover, the observed open circuit voltages (OCV) for adsorbed Li and Na ions were 4.69 V and 2.62 V, respectively. The calculated theoretical capacity for adsorbed Li-ion on 2D-NbS2Cl2 is 400 mAh/g, while for Na-ion adsorption, it is 353 mAh/g, awaiting validation through future experimental verifications.