Oxygen adsorption on single layer graphyne: a DFT study

Kang, Baotao; Liu, Hongguang; Lee, Jin Yong

doi:10.1039/c3cp53237b

Cited by 76 publications

(51 citation statements)

References 42 publications

(49 reference statements)

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“…Both its conduction band (CB) minimum and valence band (VB) maximum locate at the M(1/2, 1/2,0) point in the Brillouin zone. The calculated value of the direct band gap is 0.474 eV, which is in good agreement with previously reported results [5][6]9]. Especially, the spin-up and spin-down density of states (DOS) of pristine c-graphyne (Fig.…”

Section: Resultssupporting

confidence: 90%

“…Their study showed that substituting of one sp hybridized C atom by B atom in a 96-atom supercell yields the formation energy value of 2.204 eV for zigzag graphyne nanoribbons (GNRs). In addition, Fujimoto and Saito [40] reported reported results on pristine c-graphyne [6,[9][10]. When one C atom is replaced by B atom in the supercell (Fig.…”

Section: Resultsmentioning

confidence: 97%

“…Graphyne, a novel allotropic form of carbon, is a one-atom-thick layer of carbon sheet and it has the same planar symmetry as graphene [1][2][3][4][5][6][7][8][9][10]. In the graphyne sheet, however, the nearest-neighbored hexagonal carbon rings are joined together by the C"C linkages rather than the C@C linkages in graphene.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

Yun

Zhang

Yan

et al. 2015

Computational Materials Science

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Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 97%

See 1 more Smart Citation

First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

Yun

Zhang

Yan

et al. 2015

Computational Materials Science

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“…30,31 Li-graphyne system and Cagraphyne system are designed based on c-graphyne, and the results show that these systems can reach extremely high storage densities. [32][33][34][35][36][37] However, the reported binding energy (1.35 eV) of Li atom is relatively small.…”

Section: Introductionmentioning

confidence: 98%

Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

Yan

Wang

Cheng

et al. 2014

Journal of Applied Physics

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The geometric stability and hydrogen storage capacity of Li decorated oxidized γ-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C=O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29 eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attached Li density, a maximum hydrogen storage density 12.03 wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24 eV/H2, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material.

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“…1 In particular, graphyne has been recognized as a promising material for energy storage applications, such as for electrodes in batteries or fuel cells, hydrogen storage mediums, and catalysts supporting noble metals. [10][11][12][13][14] For physisorption of molecules at low temperature, activated carbons, zeolites, and metal organic frameworks (MOFs), have been used since materials with a large surface area and ordered porosity lead to a high gas uptake capacity. 14 In this paper, we have focused on the adsorptive ability of graphyne, based on its effective shape and chemical properties.…”

Section: Introductionmentioning

confidence: 99%

Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study

Kwon

Kim

et al. 2017

AIP Advances

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Adsorption using carbon-based materials has been established to be a feasible method for separating carbon dioxide and hydrogen to mitigate the emission of carbon dioxide into the atmosphere and for the collection of fuel for energy sources, simultaneously. We carried out density functional theory calculation with dispersion correction to investigate the physisorption characteristics of carbon allotropes such as graphene and graphyne for the competitive adsorption of CO2 and H2. It is worth noting that the graphyne represented preferable adsorption energies, short bond lengths and energy charges for both gases, compared with the characteristics observed with graphene. We found that in graphyne, both the affinitive adsorption of CO2, and the competitive adsorption of CO2 and H2, took place at the hollow site between acetylene links, which do not exist in graphene. We demonstrate that in the presence of H2, the CO2 adsorption selectivity of graphyne is higher than that of graphene, because of the improved electronic properties resulting from the acetylene links.

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Oxygen adsorption on single layer graphyne: a DFT study

Cited by 76 publications

References 42 publications

First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study

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