Exploring B ₂ C as Promising Anode Material for Calcium Ion Battery: DFT‐D and AIMD Studies

The growing interest in calcium ion batteries (CIBs) as promising alternatives to lithium‐ion batteries (LIBs) is driven by plethora and affordability of calcium (Ca) resources. However, identifying suitable electrode materials is still a major challenge. This research explores the viability of using single layer B 2 C to serve as an anode for CIBs by exploring its electronic, thermal, structural, and migratory properties using first‐principles computations. Our findings confirm that B 2 C monolayer offers promising properties, including high Ca storage capacity of 1593.9 mAh/g, low Ca migration barrier of 0.14 eV, excellent thermal stability, and an appropriate open‐circuit voltage (OCV). In addition, the metallicity and structural stability is retained during the entire calcination process. Furthermore, B 2 C system exhibits satisfactory wettability toward various electrolytes. According to these results, B 2 C monolayer possess substantial promise as an excellent anode material for CIBs, presenting fresh prospects in advancing sustainable and efficient energy storage technologies.