Lithium Iron Oxide (LiFeO₂) for Electroreduction of Dinitrogen to Ammonia

Electrochemical nitrogen fixation offers a promising route for sustainable NH3 production, while the rational design of effective and durable electrocatalysts is urgently required for an effective nitrogen reduction reaction (NRR) process. Herein, we explore lithium iron oxide (LiFeO2) as a potential NRR catalyst. The developed LiFeO2/reduced graphene oxide (rGO) delivered a combination of both a high NH3 yield (40.5 μg h–1 mg–1) and high Faradaic efficiency (16.4%), exceeding those of nearly all the previously reported Li- and Fe-based catalysts. Theoretical computations showed that Fe and Li atoms on the LiFeO2 (111) facet synergistically activated N2 while Fe atoms served as the key active centers. Meanwhile, the undesired HER can be well impeded on both Fe and Li atoms to enable a high NRR selectivity.