Exploring Penta-BCN nanosheet as a promising anode material for rechargeable Mg-ion batteries: A computational study

The substantial increase in demand of clean and sustainable energies compels the scientific community to design new promising anode materials with fast charge/discharge rates. The current study presents pent-BCN as 2D anode material for Mg ions batteries through first principles simulations. The adsorption energy is negative up to the saturation limit of Mg ions onto penta-BCN, which confirms their binding stability. At saturation level, a maximum 22 (40.74 %) Mg ions were loaded on the most stable site with a specific capacity of 1778.79 m Ah/g. The diffusion barrier for loaded Mg ions onto penta-BCN is much smaller (0.28 and 0. 39 eV), which reveal the fast migration of Mg ions on penta-BCN monolayer. AIMD analysis indicates that fully loaded Mg ions penta-BCN is thermodynamically stable at 300K. The adsorption of Mg ions onto penta-BCN makes it metallic. The OCV decreases as loaded Mg ions concentration increases onto penta-BCN. At saturation level (40.74 %), penta-BCN exhibits 0.17 OCV, which reflects that the penta-BCN can further accommodate Mg ions. Hence, 2D penta-BCN can be an efficient anode material for Mg ions batteries. Furthermore, this study will also help experimentalists to explore new materials that can show high specific capacity and fast migration rate of adsorbed ions.