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Metallic P3C Monolayer as Anode for Sodium-ion Batteries


Sodium-ion batteries (SIBs) have become one of the most promising energy storage devices due to the high abundance and safety of sodium. On the other hand, most of well-developed technologies in lithium-ion batteries (LIBs) can be migrated to SIBs. Unfortunately, the known anode materials are not suitable to SIBs resulting from the larger atomic radius of sodium with respect to lithium. Phosphorus demonstrates the unprecedented high theoretical capacity in SIBs, however its inherent low electrical conductivity and huge volume expansion upon sodiation greatly restrict the cycle stability. Two-dimensional materials as electrodes have shown unique advantages in contrast to their bulk counterparts. In this work, we identify a hitherto unknown P3C monolayer with the puckered honeycomb structure through first-principles swarm-intelligence structure calculations. More intriguingly, the predicted theoretical capacity of P3C as anode of SIBs is up to 1022 mA g h-1, corresponding to a stoichiometry of P3CNa4. Metallic P3C and P3CNa4 can provide good electrical conductivity during the battery cycle. The acceptable barrier energy and lower open-circuit-voltage ensure good rate capacity and safety in practical application. Its outstanding performance is attributed to the unique arrangement of two kinds of hexagon rings (i.e. P6 and P4C2), producing high cohesive energy and thermodynamic stability. These desired properties render P3C monolayer as a promising two-dimensional material for application in SIBs.

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Publication details

The article was received on 20 Sep 2018, accepted on 27 Nov 2018 and first published on 28 Nov 2018

Article type: Paper
DOI: 10.1039/C8TA09155B
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    Metallic P3C Monolayer as Anode for Sodium-ion Batteries

    Z. Zhao, T. Yu, S. Zhang, H. Xu, G. Yang and Y. Liu, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA09155B

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