期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 9, 页码 5143-5151出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp05879c
关键词
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资金
- National Natural Science Foundation of China [51574090, 21703030, 21703036, 21973014, 21973031]
A two-dimensional blue AsP monolayer has been proposed as an ideal anode material for lithium/sodium-ion batteries, exhibiting high theoretical capacities and fast diffusivity.
Based on first-principle calculations, we proposed a one two-dimensional (2D) blue AsP (b-AsP) monolayer as an ideal anode material for lithium/sodium-ion (Li/Na-ion) batteries for the first time. The b-AsP monolayer possesses thermal and dynamic stabilities. The system undergoes the transition from semiconductor to metal after Li/Na atoms are embedded, which ensures good electric transportation. Most remarkably, our results indicate that the b-AsP monolayer exhibits high theoretical capacities of 1011.2 mA h g(-1) (for Li) and 1769.6 mA h g(-1) (for Na), low average open circuit voltages of 0.17 eV for Li4AsP and 0.14 eV for Na7AsP systems and ultrafast diffusivity with the low energy barriers of 0.17/0.15 eV and 0.08/0.07 eV of the P/As sides for Li and Na, respectively. Given these exceptional properties, the synthesis of a buckled b-AsP monolayer is desired to achieve a promising electrode material for Li- and Na-ion batteries.
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