Can lithium form phases with molybdenum?

Abstract Lithium and molybdenum do not form binary phases under thermodynamic control, but they might do under kinetic control upon lithiation of MoS 2. High Lithiation of MoS 2 can either lead to high-lithiated phases [1] or form Li-Mo phases at the lithiation point at which decomposition in Li 2 S and elemental molybdenum can occur. First-principles crystal structure prediction calculations suggest that the LiMo, monoclinic structure, and Li 2 Mo , either orthorhombic or tetragonal structures, can be formed under kinetic control as co-products of the overall process of lithiation of MoS 2. The computed enthalpies of formation of the Li-Mo phases vary considerably if the long-range dispersion interactions are accounted in for the elemental lithium and molybdenum. Graphical abstract High-lithiation of MoS 2 can lead to the formation of kinetically controlled binary phases of Li-Mo. fx1 Highlights • First-principles crystal structure prediction of Li-Mo system in the composition range of x in Li x Mo up to 3. • Two phases are found more stable than others: the monoclinic LiMo and orthorhombic Li 2 Mo phases. • The Li-Mo phases can be co-products of the lithiation reaction of MoS 2. • The Li-Mo formation is favoured by the Mo-Mo interactions, which arrange in planar- and chain-like configurations. [ABSTRACT FROM AUTHOR]