Lithium migration pathways at the composite interface of LiBH4 and two-dimensional MoS2 enabling superior ionic conductivity at room temperature

时间:2020-07-07作者:浏览量:47


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