Ammonia Synthesis via an Associative Mechanism on Alkaline Earth Metal Sites of Ca3CrN3H

Typically, transition metals are considered as the centers for the activation of dinitrogen. Here we demonstrate that the nitride hydride compound Ca3CrN3H, with robust ammonia synthesis activity, can activate dinitrogen through active sites where calcium provides the primary coordination environment. DFT calculations also reveal that an associative mechanism is favorable, distinct from the dissociative mechanism found in traditional Ru or Fe catalysts. This work shows the potential of alkaline earth metal hydride catalysts and other related 1 D hydride/electrides for ammonia synthesis.

Automated summary

In this study, we demonstrate the robust ammonia synthesis activity of the nitride hydride compound Ca3CrN3H, which activates dinitrogen through active sites where calcium provides the primary coordination environment. DFT calculations indicate that an associative mechanism is favored, unlike the dissociative mechanism found in traditional Ru or Fe catalysts. This work showcases the potential of alkaline earth metal hydride catalysts and other related 1D hydride/electrides for ammonia synthesis.