Layer-stacking of chalcogenide-terminated MXenes Ti2CT2(T = O, S, Se, Te) and their applications in metal-ion batteries

Abstract Owning to limited supply of lithium for Li-ion batteries, the development of non-Li-ion batteries (such as Na + , K + Mg 2+ , Ca 2+ , and Al 3+ ion 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 Ti 2 CT 2 (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 Ti 2 CT 2 . We find that the stacking type of O and Te terminated Ti 2 C multilayers with AA stacking differs from that of S and Se terminated Ti 2 C multilayers with AB stacking. More importantly, Ti 2 CO 2 monolayer 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 Ti 2 CS 2 and Ti 2 CSe 2 are 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, Ti 2 CS 2 exhibits the largest ion capacity of 616 mAh g −1 . These results of our work may inspire further studies of Ti 2 C-MXenes multilayers as electrodes for metal-ion batteries either experimentally or theoretically.