Density Functional Investigations on <scp>2D</scp>‐<scp>Be₂C</scp> as an Anode for Alkali Metal‐Ion Batteries

ABSTRACT Metal‐ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first‐principle calculations to examine two‐dimensional beryllium carbide (2D‐Be 2 C) as a possible anode material for metal‐ion (Na and K) batteries. 2D‐Be 2 C is a semiconductor and becomes metallic by adsorbing metal ions. Negative adsorption energy indicates stable adsorption on the monolayer of Be 2 C. Alkali metal diffusion barrier and optimum path for minimum energy are studied within the framework of the climbing image nudged elastic band method. Here, six intermediate images are considered between the initial and final states. The lowest diffusion barriers for a single adsorbed Na and K atom are 0.016 and 0.026 eV, respectively. A maximum open circuit voltage of around 1 V is computed for K ions, whereas 0.5 V is for Na ions. Also, the maximum storage capacity of the Be 2 C monolayer is estimated at 1785 Ah/kg.