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

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

doi:10.1016/j.carbon.2004.06.019

Cited by 108 publications

(55 citation statements)

References 36 publications

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“…Work with C-SWNTs hints at better performance of the semiconducing C-SWNTs for hydrogen adsorption but this still needs to be proved. Furthermore, Zhou et al ͑2004b͒ studied the atomic and molecular adsorption of hydrogen on B-and N-doped C-SWNTs by DFT calculations. They suggested that B doping increases the hydrogen atomic adsorption energies in both zigzag and armchair nanotubes.…”

Section: Assessment Of the Application Potentialmentioning

confidence: 99%

The physical and chemical properties of heteronanotubes

et al. 2010

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Carbon nanotubes undoubtedly take a leading position in nanotechnology research owing to their well-known outstanding structural and electronic properties. Inspired by this, hybrid and functionalized tubular structures have been constructed via several modification paths that involve the presence of molecules, generation of defects, and partial or full replacement of the carbon atoms, always maintaining a nanotube structure. The possibilities are countless. However, this review is mainly dedicated to giving a fundamental insight into the concepts behind wall modification, doping, and formation of a carbon nanotube structure. Theoretical concepts and experimental achievements ranging from carbon nanotubes with low B or N doping to the new physics behind boron nitride nanotubes are covered. Furthermore, special attention is devoted to the bulk and local characterization tools employed with these materials, their suitability and limitations. The theoretical approaches to describing the physical and chemical properties of heteronanotubes are objectively analyzed versus the materials available at this moment.

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Section: Assessment Of the Application Potentialmentioning

confidence: 99%

The physical and chemical properties of heteronanotubes

et al. 2010

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“…Alternatively, Wang et al found that doping boron on graphene can be an effective method to enhance the lithium storage capacity, in which every boron atom can absorb 6 Li ions [15]. Wu et al followed this line to investigate Li adsorption on nitrogen doped and boron doped graphenes [16], while Zhou et al study the Li adsorption on nitrogen doped and boron doped CNTs [17]. Liu et al also explored the feasibility of lithium storage on graphene and Its derivatives and they reported that certain structural defects in graphene can bind Li stably, yet a more efficacious approach is through substitution doping with boron (B) [18].…”

Section: Introductionmentioning

confidence: 99%

Grain boundary and curvature enhanced lithium adsorption on carbon

Pang

Shi

Wei

et al. 2016

Carbon

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a b s t r a c tWhile the speculation that graphene may owe double or even higher capacity of lithium adsorption than graphite does remains speculative, there is growing evidence that defects and edges may promote lithium adsorption on graphene and other nanostructured carbon. Here we report a first-principles study on how grain boundary defects in graphene may influence the adsorption of lithium. The adsorption energy for Li atoms trapping in 5-, 7-, and 8-rings is much lower than the counter-part of Li atoms and pristine graphene. Such defective graphene could adsorb more Li atoms, and may reach the speculated ratio of 1:1 for C-Li adsorption. In a contrast study of lithium on fullerenes of different size, we find that the adsorption energy decreases with increasing size of fullerenes, but does not approach the energy when Li atoms adsorb on flat graphene. The energy in carbon nanotubes, however, converges to the adsorption energy between Li atoms and flat graphene if the radius of carbon nanotubes is sufficiently large. It hence indicates that while curvature plays a role in the enhanced adsorption in fullerenes, the twelve 5 rings in a fullerene ball is the primary factor accounting for the enhanced lithium adsorption.

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“…Due to unique structure of the BNT (hexagonal and triangular pattern), endothermic process can be expected. Endothermic processes for doping with non-metal atoms in different structures were obtained [44][45][46][47]. The most favorite site for C, Si, N, and P atoms is 2, 1, 1, and 3 sites, respectively.…”

Section: Resultsmentioning

confidence: 96%

The effect of C, Si, N, and P impurities on structural and electronic properties of armchair boron nanotube

Molani

2017

J Nanostruct Chem

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The structural and electronic properties of nonmetal atoms (X = C, N, Si, P) doped (6,0) boron nanotube (BNT) have been considered in a systematic study by performing periodic spin polarized density functional theory (DFT) calculations. The studies showed that cylindrical shape of the nanotube is changed by doping, except for C substitution. Notably, all the substitution processes are endothermic and the C-substituted becomes energetically more stable than the other dopants. It is revealed that the C-doped BNT is semi-metal, whereas the nanotube in the presence of the other dopants remains semiconductor. Hence, the substitution is an effective way in narrowing band gap of the nanotube. Doping by N atom changes the band gap from indirect to direct, which can be suitable for optical applications. Thus, electronic structure of the tube has been controlled by type of the dopant atoms. Our study predicted that the BNTs in the presence of the dopants are promising candidate as interconnects for nano-devices as well as field emission devices.

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

Cited by 108 publications

References 36 publications

The physical and chemical properties of heteronanotubes

The physical and chemical properties of heteronanotubes

Grain boundary and curvature enhanced lithium adsorption on carbon

The effect of C, Si, N, and P impurities on structural and electronic properties of armchair boron nanotube

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