Structural,Electrical,and Lithium Ion Dynamics of Li2MnO3 from Density Functional Theory

被引：0

作者：

陈永昌 ^{[1
]}

霍苗 ^{[1
]}

刘洋 ^{[2
]}

陈桐 ^{[3
]}

冷成财 ^{[1
]}

李强 ^{[4
]}

孙兆林 ^{[4
]}

宋丽娟 ^{[4
]}

机构：

[1] School of Environment and Chemical Engineering,Nanchang Hangkong University

[2] Liaoning Key Laboratory of Petrochemical Catalytic Science and Technology,Liaoning Shihua University

[3] Sinopec Fushun Research Institute of Petroleum and Petrochemicals

[4] State Key Laboratory of Food Additive and Condiment Testing,Zhenjiang Entry-Exit Inspection Quarantine Bureau

来源：

Chinese Physics Letters | 2015年 / 01期

基金：

中国国家自然科学基金;

关键词：

Li; Structural; Electrical; and Lithium Ion Dynamics of Li2MnO3 from Density Functional Theory; MnO;

D O I：

暂无

中图分类号：

TM912 [蓄电池];

学科分类号：

0808 ;

摘要：

The layered LiMnOis investigated by using the first-principles calculations within the GGA and GGA+U scheme,respectively.Within the GGA+U approach,the calculated intercalation voltage(ranges from 4.5 V to 4.9 V) is found to be in good agreement with experiments.From the analysis of electronic structure,the pure phase LiMnOis insulating,which is indicative of poor electronic-conduction properties.However,further studies of lithium ion diffusion in bulk LiMnOshow that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials,lithium can diffuse in a three-dimensional pathway in LiMnO,with moderate lithium migration energy barrier ranges from 0.57 to 0.63 eV.

引用

页码：136 / 140

页数：5

共 50 条

[31] Trigonal polymorph of Li2MnO3
Xia, B.
Cheng, J.
Arengo, M.
Rajput, N.
Janssen, Y.
Neilson, J. R.
Persson, K. A.
Simonson, J. W.
PHYSICAL REVIEW MATERIALS, 2020, 4 (08)
[32] Understanding the Origin of Li2MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries
Ye, Delai
Zeng, Guang
Nogita, Kazuhiro
Ozawa, Kiyoshi
Hankel, Marlies
Searles, Debra J.
Wang, Lianzhou
ADVANCED FUNCTIONAL MATERIALS, 2015, 25 (48) : 7488 - 7496
[33] Nanostructured Li2MnO3: a disordered rock salt type structure for high energy density Li ion batteries
Freire, M.
Lebedev, O. I.
Maignan, A.
Jordy, C.
Pralong, V.
JOURNAL OF MATERIALS CHEMISTRY A, 2017, 5 (41) : 21898 - 21902
[34] Probing the Degradation Mechanism of Li2MnO3 Cathode for Li-Ion Batteries
Yan, Pengfei
Xiao, Liang
Zheng, Jianming
Zhou, Yungang
He, Yang
Zu, Xiaotao
Mao, Scott X.
Xiao, Jie
Gao, Fei
Zhang, Ji-Guang
Wang, Chong-Min
CHEMISTRY OF MATERIALS, 2015, 27 (03) : 975 - 982
[35] Structural Analysis of Li2MnO3 and Related Li-Mn-O Materials
Yu, Denis Y. W.
Yanagida, Katsunori
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2011, 158 (09) : A1015 - A1022
[36] Influence of Li2MnO3 Content on Structure and Electrochemistry of Lithium-Rich Layered Oxides for Li-Ion Batteries
Tsai, Shu-Yi (willxkimo@yahoo.com.tw), 1600, Springer Science and Business Media Deutschland GmbH (1222 LNEE):
[37] Lithium metal rechargeable cells using Li2MnO3 as the positive electrode
Kalyani, P
Chitra, S
Mohan, T
Gopukumar, S
JOURNAL OF POWER SOURCES, 1999, 80 (1-2) : 103 - 106
[38] Lithium metal rechargeable cells using Li2MnO3 as the positive electrode
Kalyani, P.
Chitra, S.
Mohan, T.
Gopukumar, S.
Journal of Power Sources, 1999, 80 (01): : 103 - 106
[39] Molecular dynamics study on the Li diffusion mechanism and delithiation process of Li2MnO3
Huang, Yang
Liu, Long
Gao, Min
SOLID STATE IONICS, 2020, 346 (346)
[40] Synthesis and characterization of Li2MnO3 nanoparticles using sol-gel technique for lithium ion battery
Chennakrishnan, Sandhiya
Thangamuthu, Venkatachalam
Subramaniyam, Akshaya
Venkatachalam, Viknesh
Venugopal, Manikandan
Marudhan, Raju
MATERIALS SCIENCE-POLAND, 2020, 38 (02): : 312 - 319

← 1 2 3 4 5 →