Fig. 5: Reaction pathways of *H formation and *NNH formation.

Reaction pathway for a *N2 + H2O → *NNH + OH− and b * + H2O → *H + OH−. Side view and top view are listed in the upper panel and lower panel, respectively. Transition state of each reaction is highlighted with blue dashed box. Green and purple balls represent the transferred H atoms during reorganization.