High-capacity OctaNaphthylene monolayer for lithium-ion batteries: Stability, diffusion, and electrochemical performance

Transitioning toward a sustainable energy future requires the development of efficient electrode materials for advanced energy storage systems. In this context, the carbon-based OctaNaphthylene (ONP) monolayer is investigated as a potential anode material for lithium-ion batteries (LIBs) using first-principles calculations. The structural stability of ONP is confirmed through phonon dispersion analysis and ab initio molecular dynamics (AIMD) simulations, while its mechanical stability is verified by evaluating the elastic constants. The adsorption behavior of Li atoms on the ONP surface is systematically examined, revealing strong binding with a single-atom adsorption energy of − 2 . 66 eV . Upon full lithiation, the ONP monolayer delivers a high theoretical specific capacity of 992.63 mAh,g −1 . Li-ion mobility is evaluated using the climbing image nudged elastic band (CI-NEB) method, yielding a minimum diffusion barrier of 0 . 466 eV . The interaction mechanism between Li atoms and the ONP substrate is further analyzed through Bader charge analysis, charge density difference (CDD), and projected density of states (PDOS) calculations, indicating significant charge transfer and strong Li–substrate interaction. In addition, the calculated average open-circuit voltage (OCV) of 0.51 V falls within the desirable range for anode operation. These results demonstrate that the ONP monolayer combines structural stability, high storage capacity, suitable operating voltage, and feasible Li-ion diffusion kinetics, highlighting its potential as a promising anode material for next-generation LIBs. • OctaNaphthylene monolayer proposed as a high-performance LIB anode. • Strong Li binding with adsorption energy of − 2 . 66 eV . • High theoretical capacity of 992.63 mAh g −1 is achieved. • Moderate Li diffusion barrier of 0.466 eV enables fast kinetics. • Average OCV of 0.51 V ensures safe and stable operation.