External electric field as a catalyst for ammonia formation via reaction of N\(_2\) and N-heterocyclic carbene

Abstract

Based on quantum chemical calculations, we have investigated an external electric field (EEF) as a potential catalyst for ammonia formation from the reaction of N\(_2\) with 3,5-di-tert-butyl-2-oxopiperidine-1-carbonitrile carbene. It is shown that by choosing the EEF at suitable direction and strength, the barrier for the reaction can be reduced from \(\sim\) 17.10 kcal mol\(^{-1}\) to \(\sim\) 0.97 kcal mol\(^{-1}\). It was also shown by computing the reaction rate that in the presence of EEF, the rate of title reaction can be increased by trillionfold. Therefore, N\(_2\) with N-heterocyclic carbene (NHC) in the presence of an external electric field gives the possibility of a very efficient way of making ammonia from nitrogen.

Graphical abstract

In the present work, we have shown that without any catalyst, the reaction of N₂ with N-heterocyclic carbene is a high barrier reaction, but by choosing an external electric field at a suitable direction and strength, the rate of N₂ with NHC can be increased by a trillionfold. Therefore, N₂ with NHC in the presence of an external electric field gives the possibility of a very efficient way of making ammonia from nitrogen.