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

Kim, Sun Kyung; Gamallo, Pablo; Viñes, Francesc; Lee, Jin Yong

doi:10.1016/j.apsusc.2019.143927

Cited by 7 publications

(4 citation statements)

References 51 publications

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“…Finally, layer rumplings and other collective deformations were applied and posteriorly relaxed, including graphenic or acetylenic rumplings, or both in opposite directions, similar to the observed deformations of graphyne upon molecular adsorption upon. 18 In all cases the same back relaxation to the perfectly planar optimal structures was observed, confirming the stability of the structures.…”

Section: Computational Detailssupporting

confidence: 69%

“…Further than that, atomic out-of-plane displacement of carbon atoms and further relaxations were also tested, although the final structures back-relaxed to the perfectly planar structures. Finally, layer rumplings and other collective deformations were applied and posteriorly relaxed, including graphenic or acetylenic rumplings, or both in opposite directions, similar to the observed deformations of graphyne upon molecular adsorption . In all cases the same back-relaxation to the perfectly planar optimal structures was observed, confirming the stability of the structures.…”

Section: Computational Detailsmentioning

confidence: 65%

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Grazynes: Carbon-Based Two-Dimensional Composites with Anisotropic Properties

2019

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A new family of two-dimensional carbon allotropes is presented, based on graphene stripes linked to each other by acetylenic connections. The large amount of allowed connectivities demands for a family name to them: Grazynes. The present study reports the energetic, structural, elastic, and electronic physicochemical properties of a set of simple grazynes by means of density functional theory based calculations, suggesting also possible synthetic routes. The main results conclude that these are exotic yet stable materials, stiffer than graphene in the acetylenic direction, highly anisotropic, and with the presence of Dirac points in the reciprocal space along the graphene stripes direction resistant to strain, regardless of its direction. Thus, grazynes infer directionality in electron conductivity and resilience to the materials stretching/compression, quite important, for instance, in the nanoelectronics applicability point of view.

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Section: Computational Detailssupporting

confidence: 69%

Section: Computational Detailsmentioning

confidence: 65%

Grazynes: Carbon-Based Two-Dimensional Composites with Anisotropic Properties

2019

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“…Besides, it would be desirable that molecules would feature small adsorption energies, ideally belonging to physisorption processes, rather than larger values proper to chemisorption, since, in the latter case, that would imply that the material would act as sweep molecular material, rather than acting as a filtering membrane, although molecular and/or trapping membranes can be useful, e.g., in cleaning or water desalination processes. 23,24 By inspecting Table 4, it is clear that the adsorption energies for CO2 are quite small, ranging from -0.08 eV to -0.19 eV in defective grazyne models. Moreover, perpendicular and parallel orientations of CO2 correspond to physisorption processes being the perpendicular adsorption preferred by 0.06 eV and 0.07 eV in [1], [2]{2}-and [1], [2]{(00),2}grazynes, respectively.…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic, kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes

Solana

Escrig

Belmonte

2022

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Different nano-engineered grazynes have been studied as possible membranes to separate methane (CH4) from carbon dioxide (CO2) by computational simulations based on density functional theory (DFT) and molecular dynamics (MD). The study focuses on the thermodynamics, kinetics, and dynamical aspects associated to the diffusion rates and selectivities in the context of biogas upgrading. Small adsorption energy values have been obtained for three semi-permeable grazynes, with low diffusion energy barriers below 1 eV and getting lower values as the grazyne pore increases. Selectivity estimates are found to decrease with temperature with [1],[1,2]{0,1}-grazyne obtaining the highest CO2 selectivity over CH4 at room temperature, of ca. 17, while, for the rest of grazynes studied, the selectivity falls below 5. MD simulations reveal that selectivities can be larger, up to 39 at high pressures on [1],[2]{2}-grazyne, closely to the value obtained for [1],[2]{(00),2}-grazyne, suiting grazynes membranes for biogas upgrading.

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“…Besides, GYs possess a large specic surface area and high surface-tovolume ratio owing to their 2D frameworks, which are additional superiorities for the anchoring of metal atoms. 58,59 2.2 Charge distribution Before the discovery of GYs, no one knows that 2D carbon materials composed of sp-and sp 2 -hybridized carbon atoms possess an uneven electron distribution, which is a novel property of GYs compared to previously developed carbon materials, such as graphene, multi-walled carbon nanotubes, and carbon nanowires. Wu and coworkers used Mulliken charge density analysis to analyze the charge distribution on the GY network and they found that the charge distribution on the GY network was uneven, because the existence of acetylene bonds in GYs resulted in the localization of p electrons.…”

Section: Atomic Structurementioning

confidence: 99%