期刊
NANO ENERGY
卷 68, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.nanoen.2019.104304
关键词
Electrocatalysis; High-throughput calculations; Nitrogen reduction reaction; Molybdenum disulfide; Single atom catalysts
类别
资金
- Singapore Ministry of Education Academic Research Grant [WBS R-144-000-361-112]
- A*STAR 2D PHROS program [SERC 1527000012]
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 (Mo@MoS2-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 Mo@MoS2-M is around 0.28 V via the distal mechanism. Our results further confirm the stability of the Mo@MoS2-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.
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