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Two-dimensional AlB4/Al2B2: high-performance Dirac anode materials for sodium-ion batteries
被引:4
|作者:
Zou, Ru-Feng
[1
]
Ye, Xiao-Juan
[2
]
Zheng, Xiao-Hong
[3
]
Jia, Ran
[4
]
Liu, Chun-Sheng
[1
]
机构:
[1] Nanjing Univ Posts & Telecommun, Coll Elect & Opt Engn, Nanjing 210023, Peoples R China
[2] Nanjing Univ Posts & Telecommun, Coll Integrated Circuit Sci & Engn, Nanjing 210023, Peoples R China
[3] Nanjing Forestry Univ, Coll Informat Sci & Technol, Nanjing 210037, Peoples R China
[4] Jilin Univ, Inst Theoret Chem, Coll Chem, Changchun 130023, Peoples R China
基金:
中国国家自然科学基金;
关键词:
HIGH-CAPACITY;
BOROPHENE;
NA;
GRAPHENE;
D O I:
10.1039/d3cp03649a
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Sodium-ion batteries (SIBs) have attracted much attention due to their abundant earth-reserves and low cost. Two-dimensional (2D) Dirac materials show great application prospects as anodes for SIBs because of their excellent electronic conductivity. We explore the performances of AlB4 (Al2B2) monolayers and bilayers as anodes for SIBs by using first-principles calculations. The AlB4 (Al2B2) monolayer exhibits a high theoretical storage capacity of 954.15 (709.17) mA h g(-1) and a low diffusion barrier of 0.36 (0.03) eV. The calculated average open-circuit voltage (0.68/0.18 V) falls within the acceptance range of 0.1-1.0 V for anode materials. The fully sodiated AlB4 (Al2B2) monolayer shows a tiny lattice expansion of 0.9% (2.4%), suggesting good reversibility. Furthermore, in comparison with the AlB4 (Al2B2) monolayer, the AlB4 (Al2B2) bilayer can provide stronger binding with Na on the outside surface. These results contribute to a better understanding of the AlB4 (Al2B2) monolayers and bilayers as potential high-performance anode materials for SIBs.
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页码:28814 / 28823
页数:10
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