First Principles Study of the LiNH<sub>2</sub>/Li<sub>2</sub>NH Transformation
Giacomo Miceli
Clotilde S. Cucinotta
Marco Bernasconi
Michele Parrinello
10.1021/jp100723p.s001
https://acs.figshare.com/articles/journal_contribution/First_Principles_Study_of_the_LiNH_sub_2_sub_Li_sub_2_sub_NH_Transformation/2732146
On the basis of ab initio simulations, we propose a scenario for the decomposition pathway of Li amide into Li imide and ammonia (2LiNH<sub>2</sub> → Li<sub>2</sub>NH + NH<sub>3</sub>) which represents the first step of the dehydrogenation reaction of the LiNH<sub>2</sub>/LiH<sub>3</sub> mixture. Activation energies for formation of NH<sub>3</sub> in LiNH<sub>2</sub>, for diffusion of charged species (H<sup>+</sup>, Li<sup>+</sup>) in LiNH<sub>2</sub> and Li<sub>2</sub>NH, for H<sup>+</sup>/Li<sup>+</sup> transfer across the LiNH<sub>2</sub>/Li<sub>2</sub>NH interface and for NH<sub>3</sub> desorption at the surface of LiNH<sub>2</sub> and Li<sub>2</sub>NH have been computed from first principles. The results actually suggest that the transformation path depends on the surface-to-volume ratio of the LiNH<sub>2</sub> crystallites.
2010-09-09 00:00:00
ab initio simulations
LiNH 2
LiNH 2 crystallites
NH 3 desorption
First Principles Study
Li 2NH