Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries

doi:10.1039/C8CP03362E

	Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries
	Wang FW(王芳卫); Bo, Tao, Liu, Peng-Fei, Xu, Juping, Zhang, Junrong, Chen, Yuanbo, Eriksson, Olle, Wang, Fangwei; Bo T(薄涛); Liu PF(刘鹏飞); Xu JP(徐菊萍); Wang, Bao-Tian; Zhang JR(张俊荣); Chen YB(陈元柏); Wang BT(王保田)
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018
卷号	20 期号:34 页码:22168-22178
ISSN号	1463-9076
DOI	10.1039/C8CP03362E
文献子类	Article
英文摘要	Combining the first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional transition metal borides including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and Mo2B2. Their dynamic and thermal stabilities are testified by phonon and molecular dynamics simulations. We investigate the potential of the two-dimensional Ti2B2 monolayer as an anode material for Li-ion and Na-ion batteries. The Ti2B2 monolayer possesses high theoretical specific capacities of 456 and 342 mA h g(-1) for Li and Na, respectively. The very high Li/Na diffusivity with an ultralow energy barrier of 0.017/0.008 eV indicates an excellent charge-discharge capability. In addition, good electronic conductivity during the whole lithiation process is found by electronic structure calculations. The very small change in volume after the adsorption of one, two, and three layers of Li and Na ions indicates that the Ti2B2 monolayer is robust. These results highlight the suitability of Ti2B2 monolayer as well as the other two-dimensional transition metal borides as excellent anode materials for both Li-ion and Na-ion batteries.
电子版国际标准刊号	1463-9084
WOS关键词	TRANSITION-METAL CARBIDES ; RECHARGEABLE LITHIUM BATTERIES ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; DIRECTIONAL DIFFUSION ; ELECTRODE MATERIAL ; SINGLE-CRYSTALS ; STORAGE ; GRAPHENE ; CAPACITY
WOS研究方向	Science & Technology - Other Topics ; Materials Science
语种	英语
WOS记录号	WOS:000449394100035
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/286848]
专题	高能物理研究所_东莞分部中国科学院高能物理研究所_中国散裂中子源
通讯作者	Wang BT(王保田)
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Wang FW,Bo, Tao, Liu, Peng-Fei, Xu, Juping, Zhang, Junrong, Chen, Yuanbo, Eriksson, Olle, Wang, Fangwei,Bo T,et al. Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(34):22168-22178.
APA	王芳卫.,Bo, Tao, Liu, Peng-Fei, Xu, Juping, Zhang, Junrong, Chen, Yuanbo, Eriksson, Olle, Wang, Fangwei.,薄涛.,刘鹏飞.,徐菊萍.,...&王保田.(2018).Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(34),22168-22178.
MLA	王芳卫,et al."Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.34(2018):22168-22178.