Enhanced Lithium Absorption in Single-Walled Carbon Nanotubes by Boron Doping

Zhou, Zhen; Gao, Xueping; Yan, Jie; Song, Deying; Morinaga, Masahiko

doi:10.1021/jp049086z

Cited by 62 publications

(24 citation statements)

References 34 publications

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“…They found that the B-doped MWCNTs increased the Li insertion capacities due to their higher specific surface area, better 3D ordering, larger defect concentration and higher conductivity. It is worth expecting that the doping effects of B in the system of short SWCNT must be much more apparent [33]. The introduction of B into SWCNT should further be investigated, and the effectively enhanced Li absorption performance in B-doped SWCNT systems should be expected.…”

Section: Electronic Structure and Chemical Bonding Of B-or Ndoped Swcntmentioning

confidence: 99%

A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes

Zhou

Gao

Yan

et al. 2004

Carbon

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109

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Section: Electronic Structure and Chemical Bonding Of B-or Ndoped Swcntmentioning

confidence: 99%

A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes

Zhou

Gao

Yan

et al. 2004

Carbon

Self Cite

109

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“…Theoretical investigations have focused on the intercalation of Li in SWCNTs, [23][24][25][26][27][28][29][30][31][32][33][34][35][36] in multiwall carbon nanotubes ͑MWCNTs͒, 9,21,23,37 and the calculation of energy barriers for entry and diffusion of Li inside the tubes. 24,25,27,29,30,[32][33][34][37][38][39] The binding energy of Li to nanotubes of different diameters and chiralities has been obtained in several papers 4,[23][24][25][26][27][28][29][32][33][34][35]37,38,40 using ab initio methods.…”

Section: Introductionmentioning

confidence: 99%

Interaction and concerted diffusion of lithium in a (5,5) carbon nanotube

et al. 2008

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The interaction and diffusion of lithium atoms in a (5,5) carbon nanotube is studied using density-functional theory. The Li-nanotube interaction perpendicular to the tube axis for a single Li inside and outside the tube is calculated and compared with the Li-graphene interaction obtained using the same technique. Both interactions are similar in the repulsive region but exhibit differences in their attractive part. Nevertheless, they can be described using a common parametrization. The Li-Li interaction is calculated as a function of their separation inside the tube. This interaction is similar to a screened repulsive Coulomb potential at small separations. However, at larger separations, the Li-Li interaction does not vanish and shows residual oscillations. This repulsive long-ranged interaction favors concerted diffusion of many Li atoms compared to the independent diffusion of individual Li inside the tube. The interaction and diffusion of lithium atoms in a ͑5,5͒ carbon nanotube is studied using density-functional theory. The Li-nanotube interaction perpendicular to the tube axis for a single Li inside and outside the tube is calculated and compared with the Li-graphene interaction obtained using the same technique. Both interactions are similar in the repulsive region but exhibit differences in their attractive part. Nevertheless, they can be described using a common parametrization. The Li-Li interaction is calculated as a function of their separation inside the tube. This interaction is similar to a screened repulsive Coulomb potential at small separations. However, at larger separations, the Li-Li interaction does not vanish and shows residual oscillations. This repulsive long-ranged interaction favors concerted diffusion of many Li atoms compared to the independent diffusion of individual Li inside the tube. Disciplines Engineering | Materials Science and Engineering Comments

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“…Even though pristine CNTs have significant performances so far, Zhou et al attested that boron-or nitrogen-doping could give a constructive change to CNTs [20,21]. Compared with carbon, boron is an electron-deficient element in carbon-based materials, and on the contrary, nitrogen has one more electron than carbon.…”

Section: Carbon Nanotubesmentioning

confidence: 99%

“…Since simple N-doping in carbon nanotubes results in electron-rich structure, and shows negative effect on Li adsorption, N-doped carbon nanotubes are not suitable for LIB anode materials [20][21][22]. CNTs with pyridine-like structure may bring some changes.…”

Section: Carbon Nanotubesmentioning

confidence: 99%

Recent progress of computational investigation on anode materials in Li ion batteries

Zhou

2011

Front. Phys.

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Computations have been widely used to explore new Li ion battery materials because of its remarkable advantages. In this review, we summarize the recent progress on computational investigation on anode materials in Li ion batteries. By introducing the computational studies on Li storage capability in carbon nanotubes, graphene, alloys and oxides, we reveal that computations have successfully addressed many fundamental problems and are powerful tools to understand and design new anode materials for Li ion batteries.

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Enhanced Lithium Absorption in Single-Walled Carbon Nanotubes by Boron Doping

Cited by 62 publications

References 34 publications

A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes

A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes

Interaction and concerted diffusion of lithium in a (5,5) carbon nanotube

Recent progress of computational investigation on anode materials in Li ion batteries

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