Layer-stacking of chalcogenide-terminated MXenes TiCT(T = O, S, Se, Te) and their applications in metal-ion batteries.

Owning to limited supply of lithium for Li-ion batteries, the development of non-Li-ion batteries (such as Na, KMg, Ca, and Alion batteries) has attracted significant research interest. In this work, by means of the first-principles calculations, we systematically investigated the performance of chalcogenide-terminated MXenes TiCT(T = O, S, Se, and Te) as electrodes for Li-ion and non-Li-ion batteries, as well as the layer-stacking and electronic properties of TiCT. We find that the stacking type of O and Te terminated TiC multilayers with AA stacking differs from that of S and Se terminated TiC multilayers with AB stacking. More importantly, TiCOmonolayer can be potential anode material for Na- and K-ion batteries with high capacities and very low diffusion barriers (0.03-0.11 eV), while TiCSand TiCSeare promising anode materials with relatively low average open circuit voltages (OCVs) for Na-, K-, and Ca-ion batteries (0.4-0.87 V). Among these materials, TiCSexhibits the largest ion capacity of 616 mAh g. These results of our work may inspire further studies of TiC-MXenes multilayers as electrodes for metal-ion batteries either experimentally or theoretically.