南方科技大学知识苑(SUSTech KC): Monolayer, Bilayer, and Bulk BSi as Potential Anode Materials of Li-Ion Batteries

题名	Monolayer, Bilayer, and Bulk BSi as Potential Anode Materials of Li-Ion Batteries
作者	Samad，Abdus 1,2; Shafique，Aamir 2; Schwingenschlögl，Udo 2; Ji，Zong Wei 1; Luo，Guangfu1,3
通讯作者	Schwingenschlögl，Udo; Luo，Guangfu
发表日期	2022
DOI	10.1002/cphc.202200041
发表期刊	CHEMPHYSCHEM 影响因子和分区
ISSN	1439-4235
EISSN	1439-7641
卷号	23
摘要	Monolayer, bilayer, and bulk BSi are studied to explore their application potential as anode materials of Li-ion batteries. Structural stability and metallicity are obtained in each case. The Li storage capacities of monolayer and bilayer BSi are 1378 and 689 mAh g, respectively, with average open circuit voltages of 1.30 and 0.47 V as well as Li diffusion barriers of 0.48 and 0.27 eV. Bulk BSi realizes a layered structure in the presence of a small amount of Li and its Li diffusion barrier of 0.48 eV is identical to that of graphite and lower than that of bulk Si (0.58 eV). The Li storage capacity of bulk BSi is found to be 689 mAh g, i. e., much higher than that of graphite (372 mAh g). The volume expansion turns out to be 33 % and the chemical bonds remain intact at full lithiation, outperforming the 72 % volume expansion of bulk Si at the same capacity and thus pointing to excellent cyclability.
关键词	anode BSi diffusion barrier Li-ion battery storage capacity
相关链接	[Scopus记录]
收录类别	SCI ; EI
语种	英语
学校署名	第一 ; 通讯
资助项目	Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001] ; Introduced Innovative R&D Team of Guangdong[2017ZT07C062]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000778094900001
出版者	WILEY-V C H VERLAG GMBH
EI入藏号	20221411907323
EI主题词	Bond strength (chemical) ; Diffusion barriers ; Expansion ; Graphite ; Ions ; Lithium-ion batteries ; Monolayers ; Open circuit voltage ; Silicon ; Stability ; Storage (materials)
EI分类号	Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Storage:694.4 ; Electron Tubes:714.1 ; Physical Chemistry:801.4 ; Materials Science:951
ESI学科分类	CHEMISTRY
Scopus记录号	2-s2.0-85127446410
来源库	Scopus
引用统计	被引频次[WOS]：5
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/329649
专题	工学院_材料科学与工程系
作者单位	1.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,1088 Xueyuan Avenue,517055,China 2.Applied Physics Program,Physical Science and Engineering Division,King Abdullah University of Science and Technology (KAUST),Thuwal,23955,Saudi Arabia 3.Guangdong Provincial Key Laboratory of Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,1088 Xueyuan Avenue,517055,China
第一作者单位	材料科学与工程系
通讯作者单位	材料科学与工程系; 南方科技大学
第一作者的第一单位	材料科学与工程系
推荐引用方式 GB/T 7714	Samad，Abdus,Shafique，Aamir,Schwingenschlögl，Udo,et al. Monolayer, Bilayer, and Bulk BSi as Potential Anode Materials of Li-Ion Batteries[J]. CHEMPHYSCHEM,2022,23.
APA	Samad，Abdus,Shafique，Aamir,Schwingenschlögl，Udo,Ji，Zong Wei,&Luo，Guangfu.(2022).Monolayer, Bilayer, and Bulk BSi as Potential Anode Materials of Li-Ion Batteries.CHEMPHYSCHEM,23.
MLA	Samad，Abdus,et al."Monolayer, Bilayer, and Bulk BSi as Potential Anode Materials of Li-Ion Batteries".CHEMPHYSCHEM 23(2022).