BCN monolayer for high capacity Al based dual-ion batteries

Abstract

Recent advances in the field of Al based ion batteries have put forward a major challenge of developing a novel and advanced cathode material that can provide large storage capacities high specific capacity besides maintaining a constant high voltage. In this context, a noticeable research has been carried out to identify new electrochemical energy storage materials which suggest the applicability of low dimensional materials as an excellent choice due to their high surface to volume ratio. Herein, we perform first principles calculations to investigate BCN monolayer as a suitable cathode material for Al based dual ion batteries. AlCl4 has been found to reversibly adsorb on BCN monolayer with a significant charge transfer of 0.9 |e| from BCN to AlCl4 indicating the oxidation of BCN monolayer during the charging process. Moreover, BCN monolayer shows excellent structural stability on systematically increasing the concentration of adsorbed AlCl4 and could provide a voltage of 1.8 V with a high specific capacity of 316.9 mAhg-1 at maximum concentration of AlCl4 adsorption. The adsorption of AlCl4 also leads to the transition of BCN monolayer from semiconducting to metallic nature thus enabling constant electronic conductivity. Diffusion energy calculations reveal a minimum energy barrier of 0.10 eV for the migration of AlCl4 within BCN ensuring a fast charge/discharge rate. All these findings suggest that BCN monolayer could be a potential cathode material for Al based dual ion batteries as well as motivates us to carry out further studies on similar low-dimensional materials to improve the performance of Al based dual ion batteries.