Two-Dimensional Films Based on Graphene/Li4Ti5O12 and Carbon Nanotube/Li4Ti5O12 Nanocomposites as a Prospective Material for Lithium-Ion Batteries: Insight from Ab Initio Modeling

被引:1
|
作者
Shunaev, Vladislav V. [1 ]
Petrunin, Alexander A. [1 ]
Zhan, Haifei [2 ]
Glukhova, Olga E. [1 ]
机构
[1] Saratov NG Chernyshevskii State Univ, Dept Phys, Saratov 410012, Russia
[2] Zhejiang Univ, Coll Civil Engn & Architecture, Hangzhou 310058, Peoples R China
基金
俄罗斯科学基金会;
关键词
Li4Ti5O12; graphene; carbon nanotubes; ab initio; density of states; quantum capacitance; li-ion batteries; ANODE MATERIALS; LI4TI5O12; NANOPARTICLES; RATE CAPABILITY; GRAPHENE; ENERGY; 1ST-PRINCIPLES; PERFORMANCE; STABILITY; STORAGE; SPINEL;
D O I
10.3390/ma16083270
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
The combination of spinel Li4Ti5O12 (LTO) with carbon nanostructures, such as graphene (G) and carbon nanotubes (CNTs), provides all of the required properties for modern chemical power sources such as Li-ion batteries (LIBs) and supercapacitors (SCs). G/LTO and CNT/LTO composites demonstrate a superior reversible capacity, cycling stability, and good rate performances. In this paper, an ab initio attempt to estimate the electronic and capacitive properties of such composites was made for the first time. It was found that the interaction between LTO particles and CNTs was higher than that with graphene due to the larger amount of transfer charge. Increasing the graphene concentration raised the Fermi level and enhanced the conductive properties of G/LTO composites. For CNT/LTO samples, the radius of CNT did not affect the Fermi level. For both G/LTO and CNT/LTO composites, an increase in the carbon ratio resulted in a similar reduction in quantum capacitance (QC). It was observed that during the charge cycle in the real experiment, the non-Faradaic process prevailed during the charge cycle, while the Faradaic process prevailed during the discharge cycle. The obtained results confirm and explain the experimental data and improve the understanding of the processes occurring in G/LTO and CNT/LTO composites for their usages in LIBs and SCs.
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页数:10
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