Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation

doi:10.1016/j.commatsci.2017.12.059

	Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation
	Hu, Ruiqin 1; Liu, Tong 1; Chen, Bingbing 2; Cai, Rui 3; Zhou, Jianqiu 1,4
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-04-01
卷号	145 页码:8-13
关键词	Lithium Ion Battery Moo3 Anode First Principles Diffusion
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2017.12.059
文献子类	Article
英文摘要	In order to realize MoO3 as an anode material in lithium ion batteries, it is important to understand the atomic level mechanisms of MoO3 structures evolution during lithiation. A first-principle method is employed to evaluate the volumetric deformation, electronic structure, and Young's modulus during lithiation based on density function theory. The electrochemical insertion of Li ions into MoO3 anode materials prompts a volumetric deformation along the perpendicular direction. Moreover, we analyzed the projected density of states during lithiation for MoO3. The band gap will vanish at high enough Li concentration, the electron will dope into Mo atoms by Li interaction. In addition, the migration energy barriers of lithium ions along the z-direction are the lowest among other pathways, while a large deformation caused by lithiation remained in the MoO3 materials. In particular, the Young's modulus of the MoO3 anode materials increased during lithiation, but the large mechanical strength can sustain this. Those results may reveal the mechanism of structural transition from the MoO3 to Li2MoO3 and provide some valuable mechanical understanding of LixMoO(3) materials in lithium ion batteries. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词	LITHIUM-ION BATTERIES ; SILICON NANOWIRES ; CATHODE MATERIALS ; CRYSTALLINE SILICON ; 1ST PRINCIPLES ; AB-INITIO ; ALPHA-MOO3 ; INSERTION ; ENERGY ; PERFORMANCE
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000424906400002
资助机构	Key Project of Chinese Ministry of Education(211061) ; National Natural Science Foundation of China(10502025 ; Program for Chinese New Century Excellent Talents in University(NCET-12-0712) ; Ph.D. Programs Foundation of Ministry of Education of China(20133221110008) ; China Postdoctoral Science Foundation(2017 M612366) ; Key Lab of Design and Manufacture of Extreme Pressure Equipment, Jiangsu Province ; 10872087 ; 11272143)
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/10595]
专题	中国科学院青岛生物能源与过程研究所
通讯作者	Zhou, Jianqiu
作者单位	1.Nanjing Tech Univ, Dept Mech & Power Engn, Nanjing 210009, Jiangsu, Peoples R China 2.Chinese Acad Sci, Qingdao Ind Energy Storage Technol Inst, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 3.Nanjing Tech Univ, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Jiangsu, Peoples R China 4.Wuhan Inst Technol, Dept Mech Engn, Wuhan 430070, Hubei, Peoples R China
推荐引用方式 GB/T 7714	Hu, Ruiqin,Liu, Tong,Chen, Bingbing,et al. Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,145:8-13.
APA	Hu, Ruiqin,Liu, Tong,Chen, Bingbing,Cai, Rui,&Zhou, Jianqiu.(2018).Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation.COMPUTATIONAL MATERIALS SCIENCE,145,8-13.
MLA	Hu, Ruiqin,et al."Atomic mechanical properties of structure and diffusion in the MoO3 anode materials during lithiation".COMPUTATIONAL MATERIALS SCIENCE 145(2018):8-13.