Amorphous MoS3 enriched with sulfur vacancies for efficient electrocatalytic nitrogen reduction

Developing low-priced, yet effective and robust catalysts for the nitrogen reduction reaction (NRR) is of vital importance for scalable and renewable electrochemical NH3 synthesis. Herein, we provide the first demonstration of MoS3 as an efficient and durable NRR catalyst in neutral media. The prepared amorphous MoS3 naturally possessed enriched S vacancies and delivered an NH3 yield of 51.7 mu g h(-1) mg(-1) and a Faradaic efficiency of 12.8% at -0.3 V (RHE) in 0.5 M LiClO4, considerably exceeding those of MoS2 and most reported NRR catalysts. Density functional theory calculations unraveled that S vacancies involved in MoS3 played a crucial role in activating the NRR via a consecutive mechanism with a low energetics barrier and simultaneously suppressing the hydrogen evolution reaction. (C) 2020 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. All rights reserved.

Automated summary

The study demonstrates MoS3 as an efficient and durable NRR catalyst with high NH3 yield and Faradaic efficiency. Density functional theory calculations reveal the crucial role of S vacancies in activating the NRR mechanism.