A simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries

Although the Li-ion batteries have some advantages, they disadvantages such as high cost, short life, and safety issues. Recently, Ca-ion (CIB) been suggested to replace due calcium wide availability, multivalent character, nontoxicity. Now, we evaluated potential application of graphyne its BN analogous (BN-yne) in CIBs with use B3LYP-gCP-D3 approach. The adsorption Ca2+ Ca on is stronger weaker than those BN-yne, respectively. highest energy barrier for migration BN-yne (4.3 kcal/mol) much lesser that (5.9 because a strong cation-lone pair interaction compared weak cation-? graphyne. Therefore, realise providing greater ion mobility more rapid charge/discharge rate Diffusion coefficient values calculated surface are 3.27 × 10?11 5.14 10?9 cm2/s, predicted cell voltages 3.38 3.66 eV, results suggest sheet may be superior anode candidate