Synergistic Enhancement of Electrocatalytic Nitrogen Reduction over Few-Layer MoSe2-Decorated Ti3C2Tx MXene

In this work, a few-layered MoSe2 on Ti3C2Tx MXene (MoSe2/Ti3C2Tx), obtained via a simple one-step hydrothermal synthesis and thermal annealing, is investigated for its potential application as an active electrochemical nitrogen reduction reaction (eNRR) catalyst. The MoSe2/Ti3C2Tx catalyst achieved an NH3 yield rate of 56.96 μg h–1 mgcat–1 at −0.50 V vs RHE and a Faradic efficiency (FE) of 14.08% at −0.35 V vs RHE with remarkable electrochemical stability. Meanwhile, the density functional theory (DFT) calculations suggest that Mo atoms are active sites for eNRR, and the distal pathway is the preferred route for NH3 formation on MoSe2/Ti3C2Tx.