期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 7, 页码 5000-5005出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp05140h
关键词
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资金
- National Research Foundation of Korea [NRF-2014R1A4A1003712, NRF-2010-C1AAA001-2010-0029031]
Recently a group of two-dimensional materials called MXenes have been discovered and they have demonstrated their potential in Li rechargeable batteries. Herein, the Na storage and ion migration properties of M2C-type MXenes (M = Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo) were investigated using density functional theory (DFT) calculations, and were compared to the Li case. Based on the average voltage and migration barrier of surface ions, we suggest that M = Ti, V, Cr, Mn, and Mo are suitable for sodium ion battery (SIB) anodes. These screened M2C materials can provide a theoretical capacity of 190-288 mA h g(-1) by accommodating two alkali ions per formula unit. They also exhibit an activation barrier of 0.1-0.2 eV for ionic motion, suggesting that the M2C materials are promising for high-power applications. The underlying aspects of the voltage differences between M2C materials are also discussed using electrostatic considerations.
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