A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C(60) as anodes in Mg-ion batteries

In this article, we studied the interactions between Mg atom and Mg(2+) ion and four nanostructures, including a nanocone, nanotube (4,0), nanosheet, and C(60) nanocage, to obtain the cell voltages (V) for Mg-ion batteries (MIBs). Total energy, geometry optimization, frontier molecular orbital (FMO) and density of states (DOS) analyses have been performed using the ωB97XD level of theory and the 6-31G(d) basis set. The DFT calculations clarified that the changes in energy adsorption between Mg(2+) ion and the nanostructures, E(ad), are in the order tube > cone > sheet > cage. However, V(cell) for the nanocone is the highest. The changes in V(cell) of the MIBs are in the order cone > tube > sheet > cage. This study theoretically considers the possibilities of Mg as an anode in batteries due to its high V(cell) values.