A Shape-Persistent Polyphenylene Spoked Wheel

Liu, Yi; Narita, Akimitsu; Teyssandier, Joan; Wagner, Manfred; Feyter, Steven De; Feng, Xinliang; Müllen, Kläus

doi:10.1021/jacs.6b10369

Cited by 35 publications

(34 citation statements)

References 31 publications

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“…In this work, we performed DFT calculations and MD simulations to study graphenylene-1 structure, which synthesized by Liu et al, 37 as a monolayer membrane for H 2 purification and He separation. First, the stability of the membrane is confirmed by calculating of the cohesive energy.…”

Section: Resultsmentioning

confidence: 99%

“…In an important study, Liu et al synthesized graphenylene-1 and graphenylene-2 by replacing ethynylene groups of γ-graphyne and graphdiyne with p-phenylene units, respectively. 37 These new structures have purely sp 2hybridized 2D carbon structures with a hexagonal symmetry.…”

Section: Introductionmentioning

confidence: 94%

“…In the present study, we use DFT calculations and MD simulations to investigate the performance of graphenylene-1 monolayer membrane which synthesized by Liu et al, 37 for H 2 purification and He separation. First, we examine the stability of this monolayer membrane by calculating its cohesive energy.…”

Section: Introductionmentioning

confidence: 99%

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Graphenylene–1 membrane: An excellent candidate for hydrogen purification and helium separation

Rezaee¹,

Naeij²

2020

Carbon

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In this study, we use the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations to investigate the performance of graphenylene-1 membrane for hydrogen (H 2 ) purification and helium (He) separation. The stability of this membrane is confirmed by calculating its cohesive energy. Our results show that a surmountable energy barrier for H 2 (0.384 eV) and He (0.178 eV) molecules passing through graphenylene-1 membrane. At room temperature, the selectivity of H 2 /CO 2 , H 2 /N 2 , H 2 /CO and H 2 /CH 4 are obtained as 3 × 10 27 , 2 × 10 18 , 1 × 10 17 and 6 × 10 46 , respectively. Furthermore, we demonstrate that graphenylene-1 membrane exhibits the permeance of H 2 and He molecules are much higher than the value of them in the current industrial applications specially at temperatures above 300 K and 150 K, respectively. We further performed MD simulations to confirm the results of DFT calculations. All these results show that graphenylene-1 monolayer membrane is an excellent candidate for H 2 purification and He separation. arXiv:1909.02112v2 [cond-mat.mtrl-sci]

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 94%

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Graphenylene–1 membrane: An excellent candidate for hydrogen purification and helium separation

Rezaee¹,

Naeij²

2020

Carbon

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“…Unlike inorganic 2DMs in which the properties of a single layer are determined by the pristine atomic arrangement, the almost unlimited degrees of freedom in molecular design offer the possibility to synthesize molecules with functional groups with electronic, optical, and magnetic properties that can activate specific atomic/molecular interactions with 2DMs . While the number of potentially available 2DMs is estimated around several hundreds, an almost unlimited number of molecules can be synthesized ( Figure ). Following the original visual comparison between inorganic 2DMs and flat building blocks, molecules can be considered as dot‐like quasi‐0D building blocks, which form continuous 2D layers onto inorganic 2DMs, with thicknesses ranging from that of a monolayer up to several tens of nanometers (Figure ).…”

Section: Introductionmentioning

confidence: 99%

When 2D Materials Meet Molecules: Opportunities and Challenges of Hybrid Organic/Inorganic van der Waals Heterostructures

2018

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van der Waals heterostructures, composed of vertically stacked inorganic 2D materials, represent an ideal platform to demonstrate novel device architectures and to fabricate on-demand materials. The incorporation of organic molecules within these systems holds an immense potential, since, while nature offers a finite number of 2D materials, an almost unlimited variety of molecules can be designed and synthesized with predictable functionalities. The possibilities offered by systems in which continuous molecular layers are interfaced with inorganic 2D materials to form hybrid organic/inorganic van der Waals heterostructures are emphasized. Similar to their inorganic counterpart, the hybrid structures have been exploited to put forward novel device architectures, such as antiambipolar transistors and barristors. Moreover, specific molecular groups can be employed to modify intrinsic properties and confer new capabilities to 2D materials. In particular, it is highlighted how molecular self-assembly at the surface of 2D materials can be mastered to achieve precise control over position and density of (molecular) functional groups, paving the way for a new class of hybrid functional materials whose final properties can be selected by careful molecular design.

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“…Resulting from weak non-covalent intermolecular interactions, supramolecular assemblies enable the growth of well-extended and highly-ordered structures with tunable chemical, optochemical or mechanical properties [9][10][11][12][13] . In aqueous environments, extended polycyclic hydrocarbon molecule (PAH) assemblies have been also reported through the interdigitation of long alkyl chains [14][15][16][17][18] . While these organic architectures have already shown potential applications in photovoltaics and nanoelectronics 19 , the weak intermolecular interactions governing these assemblies and the intrinsic flexibility of the precursors also offer new opportunities for the design of responsive materials to external stimuli 6,20 .…”

mentioning

confidence: 99%

Giant thermal expansion of a two-dimensional supramolecular network triggered by alkyl chain motion

et al. 2020

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Thermal expansion, the response in shape, area or volume of a solid with heat, is usually large in molecular materials compared to their inorganic counterparts. Resulting from the intrinsic molecule flexibility, conformational changes or variable intermolecular interactions, the exact interplay between these mechanisms is however poorly understood down to the molecular level. Here, we investigate the structural variations of a two-dimensional supramolecular network on Au(111) consisting of shape persistent polyphenylene molecules equipped with peripheral dodecyl chains. By comparing high-resolution scanning probe microscopy and molecular dynamics simulations obtained at 5 and 300 K, we determine the thermal expansion coefficient of the assembly of 980 ± 110 × 10 −6 K −1 , twice larger than other molecular systems hitherto reported in the literature, and two orders of magnitude larger than conventional materials. This giant positive expansion originates from the increased mobility of the dodecyl chains with temperature that determine the intermolecular interactions and the network spacing.

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A Shape-Persistent Polyphenylene Spoked Wheel

Cited by 35 publications

References 31 publications

Graphenylene–1 membrane: An excellent candidate for hydrogen purification and helium separation

Graphenylene–1 membrane: An excellent candidate for hydrogen purification and helium separation

When 2D Materials Meet Molecules: Opportunities and Challenges of Hybrid Organic/Inorganic van der Waals Heterostructures

Giant thermal expansion of a two-dimensional supramolecular network triggered by alkyl chain motion

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