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Issue 39, 2016
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Theoretical prediction of MoN2 monolayer as a high capacity electrode material for metal ion batteries

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Abstract

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.

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

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Publication details

The article was received on 17 Aug 2016, accepted on 01 Sep 2016 and first published on 01 Sep 2016


Article type: Paper
DOI: 10.1039/C6TA07065E
Citation: J. Mater. Chem. A, 2016,4, 15224-15231
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    Theoretical prediction of MoN2 monolayer as a high capacity electrode material for metal ion batteries

    X. Zhang, Z. Yu, S. Wang, S. Guan, H. Y. Yang, Y. Yao and S. A. Yang, J. Mater. Chem. A, 2016, 4, 15224
    DOI: 10.1039/C6TA07065E

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