First-principles study on the enhancement of lithium storage capacity in boron doped graphene

Wang, Xianlong; Zhang, Zhi; Ahn, Hyojun; Wang, Guoxiu

doi:10.1063/1.3259650

Cited by 124 publications

(65 citation statements)

References 24 publications

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“…1h). As seen in the two figures, we see that pristine graphene is semiconductor, in good agreement with the previous report [15]. With lithium adsorption, the Fermi level of pristine graphene shifts to the conduction band.…”

Section: Adsorbed On Defective Graphenesupporting

confidence: 80%

“…Heterogeneous structure composed of ultrathin MoS2/nitrogen-doped graphene nanosheets also exhibits highly reversible lithium storage [14]. 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].…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Adsorbed On Defective Graphenesupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Grain boundary and curvature enhanced lithium adsorption on carbon

Pang

Shi

Wei

et al. 2016

Carbon

View full text Add to dashboard Cite

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“…Boron doping leads the dirac point below the Fermi energy acting as a hole doping [30]. This transforms it into an electron-deficient system, increasing the electrophilic nature [13,[31][32][33], which leads to stronger adsorption of Li ions. Experimental studies show that reactivity of monolayer graphene towards electrophilic reactions is more near the periphery [34].…”

Section: Resultsmentioning

confidence: 99%

Green synthesis of boron doped graphene and its application as high performance anode material in Li ion battery

Sahoo

Sreena

Vinayan

et al. 2015

Materials Research Bulletin

159

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“…[25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41] Chan et al 41 have calculated 12 different metal adatoms on graphene systematically. They find that for the I-III groups adatoms, the interaction between the adatoms and graphene are ionic bonds and the electronic properties of graphene change little.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the IVA group atoms adsorption on graphene

Gao

Zhou

et al. 2010

Journal of Applied Physics

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The adsorption of five different IVA group atoms on graphene is studied by using the density functional theory. The adsorption energy, geometric, and electronic structure are calculated. We find that the adsorption energy decreases when the atomic number of adsorbate increases. The interaction between the adsorbate and graphene also changes from the strong covalent bond to the weak van der Waals interaction from C to Pb. For C and Si atoms, the stablest adsorption site is the bridge site, while for Ge, Sn, and Pb atoms, both the top and bridge sites are same stable. The spin-polarized calculations show that graphene could be magnetic when the IVA group atom adsorbed on it. Detailed analysis shows that the magnetic moment comes from the localized p orbital of IVA group atom.

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First-principles study on the enhancement of lithium storage capacity in boron doped graphene

Abstract: G. (2009). First-principles study on the enhancement of lithium storage capacity in boron doped graphene. Applied Physics Letters, 95 (18), 1-3.

Cited by 124 publications

References 24 publications

Grain boundary and curvature enhanced lithium adsorption on carbon

Grain boundary and curvature enhanced lithium adsorption on carbon

Green synthesis of boron doped graphene and its application as high performance anode material in Li ion battery

First-principles study of the IVA group atoms adsorption on graphene

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