Metallic B2Si monolayer as a flexible anode material for Li, Na and K-ion batteries: A first principles study

被引:3
作者
Du, Junliang [1 ]
Lin, He [2 ]
Huang, Yong [3 ]
机构
[1] Mianyang Normal Univ, Coll Chem & Chem Engn, Mianyang 621000, Peoples R China
[2] Ludong Univ, Sch Chem & Mat Sci, Yantai 264025, Peoples R China
[3] Hebei North Univ, Coll Lab Med, Key Lab Biomed Mat Zhangjiakou, Zhangjiakou 075000, Peoples R China
关键词
2D silicon-boron binary compound; Anode material; Alkali metal ion batteries; Rate-capacity performance; First principles calculation; MULTIWALLED CARBON NANOTUBES; CAPACITY ELECTRODE MATERIAL; LITHIUM-SULFUR BATTERIES; ELASTIC BAND METHOD; BSI3; SILICENE; STORAGE; NANOCOMPOSITES; COMPOSITES; NANOSHEETS; DIFFUSION;
D O I
10.1016/j.physb.2023.415627
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Silicon-based 2D materials have garnered significant attention as outstanding anodes of alkali metal ion batteries (MIBs); nevertheless, the poor electrical conductivity and mechanical property have severely hindered their practical application. In this work, we conducted a detailed first principles calculation to examine a newlydeveloped 2D silicon-boron binary compound (named B2Si) as the anode of MIBs. The B2Si anode harbors the intrinsic metallicity and exhibits low Li/Na/K diffusion barriers of 0.26, 0.14 and 0.09 eV, which makes a great contribution to the high rate performance. The storage capacities for Li/Na/K are predicted to be 1908.57, 583.48 and 431.97 mA h/g, respectively, superior to the commercial graphite anode. Moreover, the B2Si anode has good mechanical property and structural flexibility, which could avoid destroying its structure on the metal ion intercalation/deintercalation process. These fascinating features render the B2Si monolayer an exceptional anode of MIBs.
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页数:7
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