Two-Dimensional Transition Metal Dichalcogenide Monolayers as Promising Sodium Ion Battery Anodes

详细信息    查看全文

• 作者：Eunjeong Yang ; Hyunjun Ji ; Yousung Jung
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 25, 2015
• 年：2015
• 卷：119
• 期：47
• 页码：26374-26380
• 全文大小：439K
• ISSN：1932-7455

文摘

A family of transition metal dichalcogenide (TMD) nanosheets has recently shown its potential as negative electrodes in lithium ion batteries (LIBs). Herein, Na ion adsorption and migration properties as well as the possibility of phase transition induced by the Na adsorption on TiS₂, VS₂, CrS₂, CoTe₂, NiTe₂, ZrS₂, NbS₂, and MoS₂ are predicted using first-principles calculations. In terms of average voltage and capacity, M = Ti, Zr, Nb, and Mo are found to be suitable as anodes for sodium ion batteries (SIBs) with voltages of 0.49鈥?.95 V and theoretical capacities of 260鈥?39 mA h g^鈥?. Among the latter four screened TMDs, in particular, TiS₂ and NbS₂ are expected to maintain the same configurational phase upon sodiation (favorable kinetics) with Na ion migration barriers of 0.22 and 0.07 eV, respectively, suggesting that these TMD compounds could be promising for high-power energy storage applications. It is shown that a proper treatment of phase transitions during sodiation, though often neglected in the literature, is critical in an accurate theoretical description and interpretation of these two-dimensional materials.