Lithium migration pathways at the composite interface of LiBH4 and two-dimensional MoS2 enabling superior ionic conductivity at room temperature
作者:Liu, ZX (Liu, Zhixiang)[ 1 ] ; Xiang, MY (Xiang, Mengyuan)[ 1 ] ; Zhang, Y (Zhang, Yao)[ 1 ] ; Shao, HY (Shao, Huaiyu)[ 2 ] ; Zhu, YF (Zhu, Yunfeng)[ 3 ] ; Guo, XL (Guo, Xinli)[ 1 ] ; Li, LQ (Li, Liquan)[ 3 ] ; Wang, H (Wang, Hui)[ 4,5 ] ; Liu, WQ (Liu, Wanqiang)[ 6 ]
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷: 22 期: 7 页: 4096-4105
DOI: 10.1039/c9cp06090a
出版年: FEB 21 2020
文献类型:Article
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摘要
LiBH4 is one of the most promising solid electrolyte materials for use in solid-state batteries because its hexagonal phase above 110 degrees C offers Li-ion conductivity of almost 10(-3) S cm(-1). However, near room temperature, its orthorhombic phase delivers Li-ion conductivity of only 10(-8) S cm(-1), which considerably hampers its further applications. In the present study, a highly disordered interface between LiBH4 and two-dimensional MoS2 in the composite material was formed, yielding ionic conductivity of 10(-4) S cm(-1) at room temperature. LiBH4 and MoS2 are found to be in close contact without the formation of any intermediate phase at the interface. First-principles calculations employing density functional theory (DFT) and the nudged elastic band (NEB) method reveal that the migration energy barrier on three specific pathways could be established via microstructure analyses. It was found that the interface between the two phases yields the lowest Li-ion diffusion barrier among all the possible Li-ion pathways; further, the superior conductivity of the composite could be attributed to the interface with high Li-ion conductivity. This study proposes a new strategy for designing solid electrolytes and provides certain possibilities for two-dimensional materials to serve as superior solid electrolytes.
关键词
KeyWords Plus:NANOCONFINED LIBH4; MODELING COMPLEXES; STATE; BATTERIES; MICROSTRUCTURE; H-2-MOLECULES; ELECTROLYTES; CONDUCTORS; NANOSHEETS; IMPEDANCE
作者信息
通讯作者地址: Zhang, Y (通讯作者)
显示更多Southeast Univ, Sch Mat Sci & Engn, Jiangsu Key Lab Adv Metall Mat, Nanjing 211189, Peoples R China.
通讯作者地址: Shao, HY (通讯作者)
显示更多Univ Macau, IAPME, Macau, Peoples R China.
地址:
显示更多[ 1 ] Southeast Univ, Sch Mat Sci & Engn, Jiangsu Key Lab Adv Metall Mat, Nanjing 211189, Peoples R China
显示更多[ 2 ] Univ Macau, IAPME, Macau, Peoples R China
显示更多[ 3 ] Nanjing Tech Univ, Coll Mat Sci & Engn, 5 Xinmofan Rd, Nanjing 210009, Peoples R China
显示更多[ 4 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Peoples R China
显示更多[ 5 ] South China Univ Technol, Guangdong Prov Key Lab Adv Energy Storage Mat, Guangzhou 510641, Peoples R China
显示更多[ 6 ] Changchun Univ Sci & Technol, Sch Mat Sci & Engn, Changchun 130022, Peoples R China
电子邮件地址:zhangyao@seu.edu.cn; hshao@um.edu.mo
基金资助致谢
基金资助机构显示详情授权号
Jiangsu Key Laboratory for Advanced Metallic Materials
BM2007204
Six Talent Peaks Project in Jiangsu Province
2015-XNY-002
Fundamental Research Funds for the Central Universities
3212008101
Open Fund of the Guangdong Provincial Key Laboratory of Advance Energy Storage Materials
AESM201701
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出版商
ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
期刊信息
Impact Factor (影响因子): Journal Citation Reports
类别 / 分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical