Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study

被引:1
作者
Panigrahi, Swati [1 ]
Umadevi, Deivasigamani [1 ]
Sastry, G. Narahari [1 ]
机构
[1] CSIR Indian Inst Chem Technol, Ctr Mol Modelling, Hyderabad 500607, Telengana, India
关键词
Energy; adsorption; carbonaceous; sequential; DFT; RECHARGEABLE BATTERIES; CHEMICAL-REACTIVITY; ION BATTERIES; METAL-ION; NANOTUBES; GRAPHENE; LI; NANOSTRUCTURES; STORAGE; NANOMATERIALS;
D O I
10.1007/s12039-016-1171-4
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Interaction between lithium and carbonaceous materials has gained a lot of importance in lithium battery industry as an important source of energy and storage. The size, dimension, curvature and chirality of the carbonaceous materials are found to be very important factors in controlling the sequential binding of lithium. The propensity of lithium binding to the monolayer carbonaceous materials has been studied using Density functional theory (DFT). Structural and energetical parameters of the complexes have been analyzed through interaction energy, sequential energy, Mulliken population analysis and spin density distribution. Spin density of odd Li doped systems reveals the preferences for addition of further lithium atoms on the surface. Upon analyzing the interaction energy in armchair carbon nanotubes (A-CNTs) and zigzag carbon nanotubes (Z-CNTs), it has been observed that external and internal surfaces of CNTs have contrasting binding preferences for sequential addition of Li atoms. Internal surface is found to be more feasible site for lithium adsorption than the external surface. This current study provides fundamental understanding of the mechanism of lithium adsorption in lithium battery.
引用
收藏
页码:1641 / 1649
页数:9
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