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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Metallic BSi3 Silkene: A Promising High Capacity Anode Material for Lithium-Ion Batteries
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Metallic BSi3 Silkene: A Promising High Capacity Anode Material for Lithium-Ion Batteries

机译：金属BSi3丝料：锂离子电池的有希望的高容量阳极材料

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摘要

Very recently, intrinsically metallic B-substituted silicenes, namely, H-BSi3 and R-BSi3 (H and R denote the hexagonal and rectangular symmetry), have been predicted as the global minimum structures of the BSi3 monolayer (J. Phys. Chem. C 2014, DOI: 10.1021/jp507011p). With unusual planar geometry and better electronic conductivity relative to the buckled and semimetallic pristine silicene sheet, the B-substituted silicenes are expected to have good applications in high capacity lithium-ion batteries (LIBs) anodes. By means of density functional theory (DFT) computations, we systematically investigated the adsorption and diffusion of Li on H-BSi3 and R-BSi3, in comparison with, silicene and graphite. Their exceptional properties, including good electronic conductivity, very high theoretical charge capacity (1410 and 846 mA·h/g for single- and double-layer, respectively), fast Li diffusion, and low open-circuit voltage (OCV), suggest that the BSi3 silicene could serve as a promising high capacity and fast charge/discharge rate anode material for LIBs.
机译：最近，作为BSi3单层的整体最小结构，已经预测出本质上金属B-取代的硅酮，即H-BSi3和R-BSi3（H和R表示六边形和矩形对称）（J.Phys.Chem。 C 2014，DOI：10.1021 / jp507011p）。相对于弯曲的和半金属的原始硅碳片，其具有不寻常的平面几何形状和更好的电子导电性，因此B取代的硅酮有望在高容量锂离子电池（LIB）阳极中具有良好的应用。通过密度泛函理论（DFT）计算，我们比较研究了Li在H-BSi3和R-BSi3上的吸附和扩散，并与硅和石墨进行了比较。它们的优异性能包括良好的电子导电性，极高的理论充电容量（单层和双层的理论电荷容量分别为1410和846 mA·h / g），快速的Li扩散和低的开路电压（OCV），表明BSi3硅可以作为有前途的锂电池高容量和快速充电/放电速率阳极材料。

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