A 2D Ba2N Electride for Transition Metal-Free N2 Dissociation under Mild Conditions

N-2 activation is a key step in the industrial synthesis of ammonia and other high-value-added N-containing chemicals, and typically is heavily reliant on transition metal (TM) sites as active centers to reduce the large activation energy barrier for N-2 dissociation. In the present work, we report that a 2D electride of Ba2N with anionic electrons in the interlayer spacings works efficiently for TM-free N-2 dissociation under mild conditions. The interlayer electrons significantly boost N-2 dissociation with a very small activation energy of 35 kJ mol(-1), as confirmed by the N-2 isotopic exchange reaction. The reaction of anionic electrons with N-2 molecules stabilizes (N-2)(2-) anions, the so-called diazenide, in the large interlayer space (similar to 4.5 & Aring;) sandwiched by 2 cationic slabs of Ba2N as the main intermediate.

Automated summary

This study reports a 2D electride compound of Ba2N with anionic electrons that efficiently facilitates TM-free N-2 dissociation under mild conditions. The reaction of anionic electrons with N-2 molecules stabilizes diazenide and significantly lowers the activation energy for dissociation.