Exploring the feasibility of hexa-peri-hexabenzocoronene nanographene and its doped analogues for Ca-ion Batteries: A density functional theory investigation

Abstract

The limitations of lithium-ion batteries have led researchers to seek alternative battery technologies with higher energy density and lower costs. Multivalent ion batteries, particularly calcium-ion batteries (CIBs), have garnered attention due to the abundance of calcium and its higher cell voltages. This study aims to investigate the feasibility of utilizing hexa-peri-hexabenzocoronene nanographene and its doped analogs (N-, BN-, and AlN-HBC) for CIBs using density functional theory. The investigation revealed that doping the electron-rich N atoms significantly increased the cell voltage (Vcell) of HBC. In contrast, BN-doping did not affect the Vcell value. The order of cell voltage generated by the studied nanographenes is as follows: N-HBC (∼1.01 V) > AlN-HBC (∼0.63 V) > HBC (∼0.56 V) > BN-HBC (∼0.52 V). Thus, N-HBC can be considered for further exploration as an anode in CIBs. Therefore, N-HBC can be considered for further exploration as an anode in CIBs. Overall, these findings suggest that CIBs utilizing N-HBC as an anode could be a promising alternative to current battery technologies.