Ab Initio Study of the Mechanism of the Reaction of Lithium Amide Chemical Decomposition

The mechanism of the reaction of LiNH 2 decomposition is studied within the density functional theory. The activation energies for the first and the second stages of the reaction are found to be 246 kJ/mol and 63.7 kJ/mol. Possible alternative models for lithium amide decomposition reactions are analyzed. Reaction paths are calculated.