1. Two-dimensional Mo-based compounds for the Li-O2 batteries: Catalytic performance and electronic structure studies
- Author
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Jianping He, Yonggang Wang, Hao Dong, Ping He, Chao Xia, Bin Gao, Shuyi Guo, Xiaowei Mu, Xueping Zhang, and Haoshen Zhou
- Subjects
Battery (electricity) ,Materials science ,Renewable Energy, Sustainability and the Environment ,Energy Engineering and Power Technology ,02 engineering and technology ,Electronic structure ,Overpotential ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrochemistry ,01 natural sciences ,Cathode ,0104 chemical sciences ,Catalysis ,law.invention ,Chemical engineering ,law ,Specific energy ,General Materials Science ,Density functional theory ,0210 nano-technology - Abstract
Rechargeable Li-O2 batteries have captured increasing attention owing to their ultra-high theoretical specific energy. However, this promising system is confronted with the large overpotential, limited discharge capacity and low cyclic life. Herein, three two-dimensional (2D) molybdenum-based compounds of MoN, MoO3 and MoS2 are used as cathode catalysts in Li-O2 batteries. The catalytic performance and electronic structures of these catalysts are compared comprehensively. Electrochemical test results reveal the superior battery performance of MoN cathodes, which deliver the highest specific discharge capacity of approximately 7400 mAh g−1 and the lowest discharge/charge overpotential of 0.19/0.72 V. Density functional theory (DFT) calculations demonstrate the metallic property of MoN whereas MoO3 and MoS2 are poor conductive. Besides, interface properties between MoN and Li2O2 products as well as reaction pathways of the Li-O2 battery with MoN cathode are also investigated detailedly by DFT calculations, explaining the excellent catalytic properties of MoN at the atomic level. The present work provides intrinsic insights into designing high-performance cathode catalysts for Li-O2 batteries with fine-tuned morphology and electronic characteristics.
- Published
- 2021