Hydrogen storage in doped biphenylene based sheets

Denis, Pablo A.; Iribarne, Federico

doi:10.1016/j.comptc.2015.03.012

Cited by 69 publications

(37 citation statements)

References 46 publications

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“…According to the previous calculations 11 , the hydrogen storage capacity of octagraphene absorbed with Ti is 7.76 wt%, which is close to that of graphene. Another 2D carbon allotrope, biphenylene, can have a stronger hydrogen storage capacity (11.6 wt.%) than graphene when Li is doped on its octagonal rings 29 . We expect that the monolayers of VA elements with octagon-structure can be a good candidate for hydrogen storage.…”

Section: Discussionmentioning

confidence: 99%

Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

Zhang

Lee

Wang

et al. 2015

Computational Materials Science

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In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density functional theory (DFT). From our calculations, electronic structures of all monolayers show that they are semiconductors with indirect (N, P, Bi) and direct (As, Sb) band gaps (0.57-2.61eV). Nano-ribbons of three different unpassivated edges and their band structures are also investigated. Because of the reconstruction on the edges and dangling bonds, there exist ferromagnetic edge states in P, As, Sb nano-ribbons with different edges, and a Dirac point near π is found in the band structure of one specific N nano-ribbon. These structures may be useful in future applications, such as semiconductor devices, spintronics, hydrogen storage and quantum computation.

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Section: Discussionmentioning

confidence: 99%

Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

Zhang

Lee

Wang

et al. 2015

Computational Materials Science

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“…26,27,[29][30][31][32] membranes have also been the subject of several theoretical studies. [34][35][36][37][38][39] These have mainly focused on the electronic properties of the BP membranes and its ribbons and nanotubes where it was found that the pristine sheet is metallic with no band gap. Denis et al 38 investigated hydrogen storage on lithium and calcium decorated BP membrane.…”

Section: Introductionmentioning

confidence: 99%

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Ferguson

Searles

Hankel

2017

ACS Appl. Mater. Interfaces

149

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We present results of density functional theory calculations on the lithium (Li) ion storage capacity of biphenylene (BP) membrane and phagraphene (PhG) which are two-dimensional defected-graphene-like membranes. Both membranes show a larger capacity than graphene, LiC and LiC compared to LiC. We find that Li is very mobile on these materials and does not interact as strongly with the membranes. In the case of BP we also investigated the possible volume expansion on Li insertion. We find a 11% expansion, which is very similar to the one found in graphite. Our findings show that both membranes are suitable materials for lithium ion battery anodes.

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“…[35] Biphenylene sheet can be used for hydrogen storage and in Lithium Ion Batteries (LIB) as it is predicted to adsorb lithium significantly stronger than graphene and graphyne. [34] A recent study suggested potential application of biphenylene-based nanoribbons in electronics and optoelectronics in the visible range. [33] Thus, in this work, a thorough characterization of the properties of biphenylene has also been carried out in order to explore its potential applications as a carbon nano-material.…”

Section: Introductionmentioning

confidence: 99%

Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

et al. 2017

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The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire problems. However, an understanding of the mechanism of transformation between carbon allotropes at a microscopic level is crucial for its development into highly desirable materials. In this work we report such a phase transformation between two carbon allotropes, from penta-graphene (a semiconductor) into biphenylene (a metal) under uniaxial loading. Using density functional theory we demonstrated that the phase transformation occurs through a synchronized reorganization of the carbon atoms with a simultaneous drop in energy. The results of this work confirms that penta-graphene is a metastable structure. On the other hand, a rigorous analysis of biphenylene suggests that it is an energetically, mechanically, dynamically and thermally stable structure, both in the form of a sheet and a tube. Its electronic structure suggests that it is metallic in both these forms.Therefore, this work unravels the possibility of phase transition in 2-D carbon systems and thereby designing nano-materials capable of altering their properties in an instant. Furthermore, heating biphenylene sheet at a high temperature (5000K) revealed another phase transformation into a more stable hexa-graphene like structure. This proposes thermal annealing as a possible method of synthesizing one 2-D carbon allotrope from another.

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Hydrogen storage in doped biphenylene based sheets

Cited by 69 publications

References 46 publications

Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

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