Transition‐Metal Borides (MBenes) as New High‐Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High‐Throughput Approach

Abstract Here, the authors performed density functional theory calculations to study the catalytic performance of the nitric oxide reduction reaction (NORR) via a series of transition metal borides (MBenes). This work screened the M 2 B 2 type MBenes from the IVB to V transition metals from the periodic table and systematically probed the catalytic activity and selectivity for the NORR process. It has been reported that Fe 2 B 2 , Mn 2 B 2 , and Rh 2 B 2 can be high‐performance catalysts for converting NO to NH 3 with smaller limiting potentials than other MBenes, and Nb 2 B 2 and Hf 2 B 2 have low limiting potentials of −0.11 V and −0.17 V for the NO production of NH 3 . The binding energy of Δ G *N can be a good descriptor of catalytic performance and is determined by the volcano plot of the rate‐determining step. The reaction mechanisms for NO reduction to NH 3 , N 2 , and N 2 O have been studied in detail, atomic *N can interact with another *N or one *NO molecule to form N 2 and N 2 O via two successive hydrogenations. In this regard, *NO hydrogenation to *NOH has a lower formation energy than *HNO, and the MBenes have high selectivity for promoting the NORR and suppressing the hydrogen evolution reaction competition process.