Uncovering the potential of two-dimensional T-BC monolayer as anode for Ca-ion batteries: A computer-based study and...

In recent decades, due to the abundant availability of Ca and its potential to achieve high energy densities, rechargeable calcium-ion batteries (CIBs) have attracted significant attention within the research community. Nevertheless, the absence of suitable electrode nanomaterials has hindered the development of CIBs. The current inclusive innovation work investigates the viability of a 2D tetragonal boron carbide monolayer (T-BC) as an anodic nanomaterial for CIBs by performing DFT simulations. The notably negative adhesion energy is crucial for the stabilization of the adhesion of Ca ions, which blocks the formation of clusters and ensures that CIBs are stable. The maximum theoretical specific capacity, calculated by considering Ca atoms multilayer adsorption on the T-BC is found to be 2583 mA h g^-1, accompanied by a relatively low average open-circuit voltage (OCV) of 0.25 V for T-BC, which is advantageous for achieving higher energy densities. The analysis of electronic features indicates that an increase in the number of Ca ions enhances the conductance of the T-BC and preserving its metallicity at the same time, even following the adhesion process. However, the energy barriers observed are raised to some degree and are comparable to those of numerous conventional nanomaterials utilized as two-dimensional anodes. So, T-BC has the potential to be used as an innovative anodic nanomaterial for CIBs.