Hexagonal BC3 Electrode for a High-Voltage Al-Ion Battery

被引:37
作者
Bhauriyal, Preeti [1 ]
Mahata, Arup [1 ]
Pathak, Biswarup [1 ,2 ]
机构
[1] Indian Inst Technol IIT Indore, Discipline Chem, Sch Basic Sci, Indore 453552, Madhya Pradesh, India
[2] Indian Inst Technol IIT Indore, Discipline Met Engn & Mat Sci, Indore 453552, Madhya Pradesh, India
关键词
GRAPHITE INTERCALATION COMPOUNDS; ELECTRICAL ENERGY-STORAGE; AB-INITIO CALCULATION; CATHODE MATERIAL; NONAQUEOUS ELECTROLYTES; POSITIVE ELECTRODES; LITHIUM DIFFUSION; PHASE-DIAGRAMS; ALUMINUM; LI;
D O I
10.1021/acs.jpcc.7b02290
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recent progresses in the field Of Al-ion batteries have given directions to look for new electrode materials that can lead toward the enhancement of battery performance. Using the dispersion-corrected density functional theory calculations, we have examined the applicability of hexagonal BC3 as a cathode material for Al-ion battery by evaluating its stability, specific capacity, and voltage profile diagram of AlCl4-intercalated hexagonal BC3. Our results show that AlCl4-intercalated BC3 compounds are stable. We have found that there is a significant charge transfer from the BC3 system to AlCl4 indicating toward the oxidation of BC3 upon intercalation reaction. Several low-energy pathways are observed for the diffusion process, and it is observed that the AlCl4 diffusion is trouble-free in the two-dimensional plane of BC3, having a diffusion barrier as low as 0.38 eV. Moreover, we have observed that BC3 can provide a higher average voltage 2.41 V and specific capacity of 74.37 mAh/g. These findings suggest that BC3 could be a promising cathode material for Al-ion batteries.
引用
收藏
页码:9748 / 9756
页数:9
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