201. Hexagonal Boron Nitride/Blue Phosphorene Heterostructure as a Promising Anode Material for Li/Na-Ion Batteries
- Author
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Yuhang Jin, Jianhua Hou, Yiheng Zhu, Hong Yin, Haochi Wang, Linsheng Zhu, Shufeng Han, Jian Tian, Jinna Bao, Guoqiang Zhao, and Xin Guo
- Subjects
Materials science ,Diffusion ,Analytical chemistry ,Hexagonal boron nitride ,Heterojunction ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Anode ,Phosphorene ,chemistry.chemical_compound ,General Energy ,Adsorption ,chemistry ,Physical and Theoretical Chemistry ,0210 nano-technology - Abstract
Blue phosphorene (blue-P), an allotrope of black phosphorene, is prone to oxidize under ambient conditions, which significantly hinders its incorporation in anode for Li/Na ion batteries (LIBs/NIBs). Combining blue-P and hexagonal boron nitride (h-BN) together to construct h-BN/blue-P heterostructure (BN/P) can break the limitation of the restricted properties of blue-P. By means of first-principles computations, we explored the potential of using BN/P as anode material for LIBs/NIBs. Our computations show that the adsorption energies of Li/Na in BN/P are stronger than those in blue-P. Interestingly, although Li has similar chemical properties to Na, their the most energetically favorable sites on BN/P are different. Li prefers to insert into the interlayer of BN/P while Na prefers to absorb on the blue-P surface of BN/P. Furthermore, BN/P can achieve high theoretical specific capacities 801 and 541 mAh/g and low diffusion barriers 0.08 and 0.07 eV for LIBs and NIBs, respectively. All these characteristic...
- Published
- 2018