High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

Single atom catalysts (SACs) have recently been intensively explored for electrochemical nitrogen reduction reaction (NRR) because of the 100% utilization, high activity and high selectivity, in which N-doped substrates are widely used to support the SACs. Herein, we show that monolayer molybdenum disulfide (MoS2) is a potential alternative substrate to anchor transition metal (TM) SACs towards NRR. Through the first-principles high-throughput screening, we find that the single molybdenum atom (Mo) anchored on top of the Mo site of MoS2 ([email protected]2-M) has the best NRR performance among Ag, Au, Co, Cr, Cu, Fe, Mn, Mo, Ni, Pd, Pt, Rh, Ru, Sc, Ti, V, W and Zn. The estimated overpotential of [email protected]2-M is around 0.28 V via the distal mechanism. Our results further confirm the stability of the [email protected]2-M as well as its good selectivity to NRR against hydrogen evolution reaction. These results pave a way to explore the new single atom-substrate pair towards high-performance nitrogen reduction.