A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

A great concern exists about the lifetime, cost, low-temperature performance, and safety of Li-ion batteries. Na-ion batteries (NIB) are an alternative to the Li-ion batteries due to the wide availability of sodium, its low cost, and nontoxicity. Here, we examined the Na and Na⁺ adsorption on nanosheets of carbon (graphene), AlN, BN, and SiC to explore their potential use as an anode in NIBs. The interaction of atomic Na was found to play the main role in producing different nanosheet cell voltages. Unlike the graphene and SiC nanosheets, the lone pairs on the surface of the AlN and BN nanosheets hinder the Na adsorption and significantly increase the cell voltage. The order of magnitude of the nanosheet cell voltage as an anode in NIBs is as follows: AlN (1.49 V) > BN (1.46 V) > > C (0.69 V) > SiC (0.61 V). The AlN and BN nanosheets may be appropriate compounds for NIBs and their cell voltages are comparable with carbon nanotubes.