Electrochemical and theoretical investigation on the reaction of transition metals with Li3N

The electrochemical reactivity of Li₃N with transition metals (M = Mn, Fe, Co, Ni) is examined by discharge/charge, cyclic voltammetry, X-ray diffraction and X-ray photoelectron spectroscopy measurements. An attempt is made to understand this reversible electrochemical reaction of transition metals with Li₃N from the chemical reactions point of view. Density functional theoretical calculation results suggest that a stable complex MNLi₃ could be formed by the insertion of transition metal in Li₃N with exothermic as an intermediate, subsequent the decomposition process of these insertion compounds should make a main contribution to release Li.