Transition Metal Ions Doped Into Haeckelite-MoS2 As Highly Efficient And Selective Electrocatalyst For Nitrogen Reduction Reaction

Due to the high-cost energy and environmental damage of industrial ammonia production, utilizing the catalyst to improve the reaction efficiencies has been regarded as a potential way. In this work, the electrocatalytic nitrogen reduction reaction (NRR) of a series of transition metal atoms (TMs: 3d, 4d and 5d atoms) doped Haeckelite-MoS2 nanosheet (TM@HL-MoS2) is systematically investigated by using density function theory (DFT) calculations. Comparing with the HL-MoS2, the role of TM doping is highlighted by the partial density of status (PDOS) and the charge variations, which can provide an active site for NRR and serve as an intermediate for electron transfer from HL-MoS2 to adsorbed molecule. After evaluating the activation of N2 and the Gibbs free energy, the best catalyst can be found in the three possible NRR paths. Meanwhile, the further application of TM@HL-MoS2 is tested by the thermodynamic stability and the competitiveness with hydrogen evolution reactions.