High-throughput screening of highly active and selective single-atom catalysts for ammonia synthesis on WB2 (0 0 1) surface

Efficient nitrogen reduction reaction (NRR) under mild conditions remains a long-standing challenge. Single-atom catalysts (SACs) with high utilization, selectivity, and activity have cut a great splash in past years. Here, we showed four (B-1, B-2, W-1, and W-2 terminated) WB2 (0 0 1) surfaces are promising alternative supports for low-cost transition metal (TM) SACs toward NRR. After the density-functional-theory (DFT) high-throughput screening, the results show that the single Cr atoms anchored on site 1 of W-1 and W-2 terminations serve as the most active catalytic center among all TMs, the limiting potentials of [email protected]([email protected]) and [email protected]([email protected]) are only −0.28 V and −0.37 V, respectively. Besides, the single V atom anchored on [email protected] and single Mn atoms anchored on [email protected] shows the best NRR performances. The limiting potentials of [email protected]([email protected]) and [email protected]([email protected]) are only around −0.19 V and −0.28 V, respectively. What’s more, the excellent selectivities of [email protected]([email protected]), [email protected]([email protected]), [email protected]([email protected]), and [email protected]([email protected]) to NRR were further confirmed. This work proposes new single atom-substrate pairs and offers systematical insights into the design scheme for high-efficient NH3 production on WB2 (0 0 1) surfaces-supported SACs.