A First-Principles Study of Sodium Adsorption and Diffusion on Phosphorene



The structural, electronic, electrochemical as well as diffusion properties of Na doped phosphorene have been investigated based on first-principles calculations. The strong binding energy between Na and phosphorene indicates that Na could be stabilized on the surface of phosphorene without clustering. By comparing the adsorption of Na atoms on one side and on both sides of phosphorene, it has been found that Na-Na exhibits strong repulsion at the Na-Na distance of less than 4.35 Å. The Na intercalation capacity is estimated to be 324 mA h g⁻¹ and the calculated discharge curve indicates quite a low Na⁺/Na voltage of phosphorene. Moreover, the diffusion energy barrier of Na atoms on the phosphorene surface at both low and high Na concentrations is as low as 40-63 meV, which implies the high mobility of Na during the charge/discharge process.


Includes supplementary material


Ab initio molecular-dynamics, Anodes, Na-ion batteries, Black phosphorus, Storage batteries, Lithium, Graphene


"This work is supported by the National Basic Research Program of China (2013CB934800), the National Natural Science Foundation of China (Grant 51302094 and 51101064), and the Hubei Province Funds for Distinguished Young Scientists (2014CFA018 and 2015CFA034). Rong Chen acknowledges the Thousand Young Talents Plan the Recruitment Program of Global Experts and Changjiang Scholars and Innovative Research Team in University (No.: IRT13017)."


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