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

The mechanism of the reaction of LiNH2 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.