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The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional phosphorene as electrode materials. Our results show that Li atoms can bind strongly with phosphorene monolayer and double layer with significant electron transfer. Besides, the structure of phosphorene is not much influenced by lithiation and the volume change is only 0.2%. A semiconducting to metallic transition is observed after lithiation. The diffusion barrier is calculated to 0.76 and 0.72 eV on monolayer and double layer phosphorene. The theoretical specific capacity of phosphorene monolayer is 432.79 mAh/g, which is larger than other commercial anodes materials. Our findings show that the high capacity, low open circuit voltage, small volume change and electrical conductivity of phosphorene make it a good candidate as electrode material.
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite different
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the microstructure of
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new candidate f
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na$_3$Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functiona
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types under the cur