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首页> 外文期刊>Journal of Solid State Chemistry >Metallic two-dimensional Cu2Si monolayer as promising anode materials for lithium and sodium ion batteries, a first principles study
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Metallic two-dimensional Cu2Si monolayer as promising anode materials for lithium and sodium ion batteries, a first principles study

机译：金属二维Cu2SI单层作为锂和钠离子电池的承诺阳极材料，第一原理研究

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摘要

Two-dimensional (2D) materials have attracted much attention as anode materials for lithium ion batteries. However, most of the 2D materials are semiconductors with limited electron transportation. In this paper, the electronic properties of Cu2Si monolayer and adsorption and diffusion of Li/Na on Cu2Si monolayer were investigated by the density functional theory. The Cu2Si monolayer shows metallic characteristics. The adsorption energies are around -2.5 eV, which is stronger than those of Li/Na absorbed on other 2D materials. In addition, the diffusion energy barriers are 0.15 and 0.11 eV for Li and Na diffuses on Cu2Si monolayer, respectively, indicating that Cu2Si monolayer can be fast charged/discharged. These results indicate that Cu2Si monolayer can be a promising anode material for lithium and sodium ion batteries.
机译：二维（2D）材料作为锂离子电池的阳极材料引起了很多关注。 然而，大多数2D材料是具有有限电子传输的半导体。 本文采用密度函数理论研究了Cu2Si单层和Li / Na上Li / Na的吸附和扩散的电子性质。 Cu2Si单层显示金属特性。 吸附能量约为-2.5eV，比吸收其他2D材料上的Li / Na强的-2.5eV。 另外，扩散能屏障分别为0.15和0.11eV，Li和Na分别在Cu2Si单层上扩散，表明Cu2Si单层可以快速充电/放电。 这些结果表明，Cu2Si单层可以是锂和钠离子电池的有前途的阳极材料。

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