Molybdenum Sulfide and Mxene Based Electrocatalysts for Efficient Electrocatalytic Nitrogen Fixation

Abstract

Nitrogen fixation technologies to synthesize ammonia (NH3) from the atmospheric abundant N2 is a crucial chemical synthesis technique for the human production activities, because it is the main source of nitrogen for producing fertilizers, plastics, fibers, and explosives and so on. Among them, electrocatalytic NH3 synthesis is a promising strategy because it can convert water and N2 into NH3 using renewable solar energy, wind or hydro-driven electricity under ambient conditions. Herein, 1T/1Tˊ phase MoS2 and Ti3C2 MXene based NRR electrocatalysts are designed. They present outstanding ability and selectivity to NH3 and stability. We also investigate the nitrogen source of produced NH3 by 15N isotopic labeling test. Density functional theory calculations reveal the optimal reaction path of NRR with both associative distal and alternating pathways.