Theoretical prediction of MoN2 monolayer as a high capacity electrode material for metal ion batteries

By Xiaomin Zhang, Zhiming Yu, Shanshan Wang, S. Guan, Hui Ying Yang, Yugui Yao, Shengyuan A. Yang. 2016

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Benefiting from the advantages of environmental friendliness, easy purification, and high thermal stability, the recently synthesized two-dimensional (2D) material MoN2 shows great potential for clean and renewable energy applications. Here, through first-principles calculations, we show that monolayered MoN2 is promising as a high capacity electrode material for metal ion batteries. Firstly, identified by phonon dispersion and exfoliation energy calculations, MoN2 monolayer is proved to be a structurally stable material that can be exfoliated from its bulk counterpart in experiments. Secondly, all the studied metal atoms (Li, Na and K) can be adsorbed on MoN2 monolayer; both the pristine and doped MoN2 are metallic. Thirdly, the metal atoms possess moderate/low migration barriers on MoN2, which ensures excellent cycling performance as battery electrodes. In addition, the calculated average voltages suggest that MoN2 monolayer is a suitable cathode for Li-ion batteries and a suitable anode for Na-ion and K-ion batteries. Most importantly, as a cathode for Li-ion batteries, MoN2 possesses a comparable average voltage but a capacity 1 to 2 times larger (432 mA h g−1) than that of standard commercial cathode materials; as an anode for Na-ion batteries, the theoretical capacity (864 mA h g−1) of MoN2 is 2 to 5 times larger than that of typical 2D anode materials, such as MoS2 and most MXenes. Finally, we also provide an estimation of the capacities of other transition-metal dinitride materials. Our work suggests that the transition-metal dinitride MoN2 is an appealing 2D electrode material with high storage capacity.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/05775de5c6078c8d6227e0310859aa7419d9b4b2