Calcium-decorated graphyne nanotubes as promising hydrogen storage media: A first-principles study

Wang, Yu Sheng; Yuan, Peng; Li, Meng; Jiang, Wei; Sun, Qiang; Jia, Yu

doi:10.1016/j.jssc.2012.09.004

Cited by 61 publications

(26 citation statements)

References 30 publications

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“…Subsequently, experimental reports on the synthesis of graphyne and graphyne-4 in the experiment, which fully demonstrated the excellent editability and diverse geometry of graphyne [5,[8][9][10]. At the same time, the research about the application of charge mobility of graphyne [11,12], mechanical properties [13,14], nanobelt characteristics [15][16][17], and electrodes in lithium batteries [18,19], hydrogen storage and lithium storage [20][21][22][23][24][25][26], and gas separation [27] are also about emerge. Graphyne has the natural advantage of being able to perform a large number of preparations at low temperatures and achieve the control of the planar pore size, making up for some of the natural defects of conventional carbon materials.…”

Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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Based on the first-principles of density functional theory, this paper systematically studied the effect of tensile and compression deformation on the electrical properties of graphyne. The study show that the graphyne has an direct and adjustable band gap under deformation. Under uniaxial deformation, the band gap tend to be in the decline with the increase of the deformation, but under biaxial deformation, the band gap is positively correlated with the deformation, which increases with the rising of the tension deformation, and decreases with the increase of the compression deformation. The band gap value calculated by the HSE06 method is larger than what is obtained by the GGA method, but the shape characteristics of the band structure obtained by the two are basically the same, as well as the same trend between band gap and strain. With the tensile and compressive deformations increase, the charge transfer between C atoms in the graphyne is intensified. Compressive deformation makes the graphyne system more stable, while tensile deformation reduces the stability of graphyne. Compared with uniaxial, biaxial deformation has a more severe effect on the stability and band gap of the graphyne system, but less on charge transfer.

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Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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“…Graphyne nanostructures, which are similar to fullerenes, were first theoreti cally studied in [54], and graphyne nanotubes were first described in [55]. Theoretical investigations of cage graphyne structures and their properties were continued in [56][57][58][59][60][61][62][63][64].…”

Section: Introductionmentioning

confidence: 99%

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp 2-hybridized states

Belenkov

Mavrinskii

Belenkova

et al. 2015

J. Exp. Theor. Phys.

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A model scheme is proposed for obtaining layered compounds consisting of carbon atoms in the sp and sp 2 hybridized states. This model is used to find the possibility of existing the following seven basic structural modifications of graphyne: α , β1 , β2 , β3 , γ1 , γ2 , and γ3 graphyne. Polymorphic modifica tions β3 graphyne and γ3 graphyne are described. The basic structural modifications of graphyne contain diatomic polyyne chains and consist only of carbon atoms in two different crystallographically equivalent states. Other nonbasic structural modifications of graphyne can be formed via the elongation of the carbyne chains that connect three coordinated carbon atoms and via the formation of graphyne layers with a mixed structure consisting of basic layer fragments, such as α-β graphyne, α-γ graphyne, and β-γ graphyne. The semiempirical quantum mechanical MNDO, AM1, and PM3 methods and ab initio STO6 31G basis calcu lations are used to find geometrically optimized structures of the basic graphyne layers, their structural parameters, and energies of their sublimation. The energy of sublimation is found to be maximal for γ2 gra phyne, which should be the most stable structural modification of graphyne.

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“…Other investigations have shown that, similar to the functionalization of CNTs and graphyne, calcium-decorated GNTs are effective media for hydrogen storage. 22 In addition, boron/nitrogen (B/N) doping 23 in a-GNT results in p-type and n-type semiconducting behaviour in a-GNTs, which enhances their possible use in electronic devices. GNTs have not yet been synthesized, but the successful synthesis of graphdiyne NT arrays through an anodic aluminium oxide template 24 indicates the possibility of synthesizing GNT structures.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes

Bhattacharya

Singh

Mondal

et al. 2015

Phys. Chem. Chem. Phys.

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First principle calculations with generalized gradient approximation were carried out to analyse the electronic and optical properties of armchair and zigzag graphyne nanotubes (GNTs). The possible application of these NTs in optoelectronic devices was also investigated. The GNTs were doped with boron (B) and nitrogen (N) atoms and the resulting band gap tuning was studied with respect to the B/N substitution site and increasing diameter of the NTs. The basis of this variation was examined using the partial density of states and crystal orbital Hamilton population analysis. A decreasing trend in the optical response was seen with an increase in the diameter of the NTs. The reported systems showed anisotropic behaviour in the low-energy region. The origin of the optical responses was monitored from the infrared to the UV region depending on the doping site of the B/N. As a result of the large band gap, low reflectivity and low refractive index, B/N GNTs have been established as a suitable system for novel optoelectronic devices. The strong absorption peaks in the UV region mean that they are a good choice for use in UV light protection.

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Calcium-decorated graphyne nanotubes as promising hydrogen storage media: A first-principles study

Cited by 61 publications

References 30 publications

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp 2-hybridized states

Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes

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