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

被引：15

作者：

Chen Yong-Chang ^{[1
]}

Huo Miao ^{[1
]}

Liu Yang ^{[3
]}

Chen Tong ^{[4
]}

Leng Cheng-Cai ^{[1
]}

Li Qiang ^{[2
]}

Sun Zhao-Lin ^{[2
]}

Song Li-Juan ^{[2
]}

机构：

[1] Nanchang Hangkong Univ, Sch Environm & Chem Engn, Nanchang 330063, Peoples R China

[2] Liaoning Shihua Univ, Liaoning Key Lab Petrochem Catalyt Sci & Technol, Fushun 113001, Peoples R China

[3] Sinopec Fushun Res Inst Petr & Petrochem, Fushun 113001, Peoples R China

[4] Zhenjiang Entry Exit Inspect Quarantine Bur, State Key Lab Food Addit & Condiment Testing, Zhenjiang 212000, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2015年 / 32卷 / 01期

基金：

中国国家自然科学基金;

关键词：

ELASTIC BAND METHOD; AB-INITIO; DIFFUSION; POINTS; OXIDES;

D O I：

10.1088/0256-307X/32/1/017102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The layered Li2MnO3 is 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 4.5V to 4.9 V) is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 eV.

引用

页数：5

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