A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage media

Lee, Sanghoon; Jhi, Seung-Hoon

doi:10.1016/j.carbon.2014.09.074

Cited by 32 publications

(13 citation statements)

References 35 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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“…templates on single-atom anchoring [14] catalysts for the Oxygen Reduction Reaction (ORR) [15], and even, Ca-decorated, adequate materials for H 2 storage [16,17].…”

Section: Introductionmentioning

confidence: 99%

The nano gold rush: Graphynes as atomic sieves for coinage and Pt-group transition metals

Kim

Gamallo

Viñes

et al. 2020

Applied Surface Science

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“…Similarly to graphene, graphynes properties can be modified and tuned by inserting certain heteroatoms such as N or B [19,20], or Ca decoration for H 2 storage purposes [21]. Certainly, most of the graphyne atomic literature dealt with alkali metal adsorption, in the context of alkali metal based batteries [17,22,23], or either alkali or alkali-earth metal adatoms as centres for H 2 storage [21,24,25].…”

Section: Introductionmentioning

confidence: 99%

Functionalization of γ-graphyne by transition metal adatoms

Kim

Puigdollers

Gamallo

et al. 2017

Carbon

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Transition Metal (TM) atom adsorption on γ-graphyne is here studied to unravel the electronic and magnetic properties tuning of this 2D carbon allotrope, with possible repercussions on molecular storage, sensing, and catalytic properties. A thorough density functional theory study, including dispersion, of the structural, energetic, diffusivity, magnetic, and doping properties for all 3d, 4d, and 5d TM adatoms adsorbed on γ-graphyne is provided. Overall, TMs strongly chemisorb on γ-graphyne acetylenic rings, except d 10 group XII TMs which physisorb. Diffusion energy barriers span 0.5-3.5 eV and adatom height with respect the γ-graphyne sheet seems to be governed by TM atomic radius. All TMs are found to give n-doped γ-graphyne, where charge transfer decays along d series due to the increasing electronegativity of TMs. Middle TMs infer noticeable magnetism to γ-graphyne, yet magnetism is heavily quenched for early and late TMs. The large adsorption energies close to parent TM bulk cohesive energies, the high diffusion energy barriers, and the coulombic repulsion between positively charged TM adatoms provide a good environment for TMs to disperse over the graphyne.

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A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage media

Cited by 32 publications

References 35 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

The nano gold rush: Graphynes as atomic sieves for coinage and Pt-group transition metals

Functionalization of γ-graphyne by transition metal adatoms

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