期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 274, 期 -, 页码 265-269出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2019.03.041
关键词
Cu2Si monolayer; Adsorption; Diffusion; LIBs; SIBs; Density functional theory
资金
- National Natural Science Foundation of China [NFSC 11474047]
- Fundamental Research Funds for the Central Universities [ZYGX2016J202]
- Key Project of Sichuan Education Department [18ZA0420]
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.
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