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Blue-AsP monolayer as a promising anode material for lithium- and sodium-ion batteries: a DFT study.
Zhang, Jing; Zhang, Yong-Fan; Li, Yi; Ren, Yu-Rong; Huang, Shuping; Lin, Wei; Chen, Wen-Kai.
Afiliación
  • Zhang J; Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350116, China. huangshp@gmail.com wlin@fzu.edu.cn wkchen@fzu.edu.cn.
Phys Chem Chem Phys ; 23(9): 5143-5151, 2021 Mar 07.
Article en En | MEDLINE | ID: mdl-33624671
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.

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2021 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2021 Tipo del documento: Article