Three-dimensional tetrahexcarbon: Stability and properties

Hussain, Kashif; Du, Peng-Hu; Mahmood, Tariq; Sun, Qiang

doi:10.1016/j.mtphys.2022.100628

Cited by 8 publications

(15 citation statements)

References 46 publications

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“…Due to the formation of tetragonal carbon rings, 3D-biphenylene is chemically more active than 3D-graphene and provides a larger binding area and stronger binding energy for Na ions, hence delivering such a high storage capacity. 52,59 The Q g of fully sodiated HexC46 (Na 12 C 23 ) increases to 1165 mA h g −1 , leading to 4 times the storage capacity of the HC anode (Figure 6d), and approaches the theoretical storage capacity of the unsafe metallic Na anode (1166 mA h g −1 ). 60 The increase in Q g is ascribed to a wider ABPNR, which provides more inequivalent Na + adsorption sites (Figure S8).…”

Section: Hexc28 As the Nib Anodementioning

confidence: 99%

Design of Three-Dimensional Metallic Biphenylene Networks for Na-Ion Battery Anodes with a Record High Capacity

Obeid

et al. 2022

ACS Appl. Mater. Interfaces

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Na-ion batteries (NIBs) capture intensive research interest in large-scale energy storage applications because of sodium’s abundant resources and low cost. However, the low capacity, poor conductivity, and short cycle life of the commonly used anodes are the main challenges in developing advanced NIBs. Here, stimulated by the recent successful synthesis of biphenylene [Science 2021, 372, 852], we show that these problems can be curbed by assembling armchair biphenylene nanoribbons of different widths into three-dimensional architectures, which lead to homogeneously distributed nanopores with robust structural and mechanical stability. Through density functional theory and molecular dynamics calculations combined with the tight-binding model, we find that the assembled 3D biphenylene structures are metallic and thermally stable up to 2500 K, where the metallicity is further identified to originate from the pz-orbitals (π-bonds) of the sp2 carbon atoms. Especially, the optimal assembled structures HexC28 (HexC46) deliver a gravimetric capacity of 956 (1165) mA h g–1 and a volumetric capacity of 1109 (874) mA h mL–1, which are much higher than those of graphite and hard carbon anodes. Moreover, they also show a suitable average potential, negligible volume change, and low diffusion energy barrier. These findings demonstrate that assembling biphenylene nanoribbons is a promising strategy for designing next-generation NIB anodes.

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Section: Hexc28 As the Nib Anodementioning

confidence: 99%

Design of Three-Dimensional Metallic Biphenylene Networks for Na-Ion Battery Anodes with a Record High Capacity

Obeid

et al. 2022

ACS Appl. Mater. Interfaces

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“…It is well known that generalized gradient approximation (GGA) calculations underestimate bandgaps of semiconductors, while the hybrid functionals (HSE) can improve their accuracy for bandgap. HSE06 results showed h-C3 has an insulating feature with an indirect bandgap of 3.06 eV, which is in the range of another carbon allotrope, such as 3.12 eV for Cco-C8 ( Zhao et al., 2011 ), 2.56 eV for bct-C4 ( Umemoto et al., 2010 ), 3.6 eV for M-carbon ( Li et al., 2009 ), and 3.92 eV for th-C12 ( Hussain et al., 2022 ). The SiC 5 allotrope is semiconductors with a bandgap of 1.65 eV using the HSE06 functional ( Figure 5 C).…”

Section: Resultsmentioning

confidence: 99%

A triatomic carbon and derived pentacarbides with superstrong mechanical properties

Luo

Zhang

et al. 2022

iScience

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“…It has dynamic, mechanical, and thermal stability. 13 3D THC is a brittle compound with high hardness. It must be noted that similar THC structures have also been investigated.…”

Section: ■ Introductionmentioning

confidence: 99%

“…A three-dimensional version of THC has also been proposed. It has dynamic, mechanical, and thermal stability . 3D THC is a brittle compound with high hardness.…”

Section: Introductionmentioning

confidence: 99%

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Rad

Foroutan

2023

Langmuir

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Graphene and its allotropes have attracted attention due to their special electronic, mechanical, and thermal properties. Numerous studies investigate their wetting behavior. Tetrahexcarbon (THC) is a new carbon allotrope and is obtained from pentagraphene. This research, examines THC's wettability properties using reactive molecular dynamics (MD) and density functional theory (DFT) simulations. The results of molecular dynamics simulation reveal that THC is a hydrophobic substrate with a contact angle of 113.4°± 2.8°. Using molecular dynamics, this research also evaluates quantities such as contact diameter, dipole moment, and density profile of water droplet. In addition, hydrogen and oxygen atoms' distribution functions, hydrogen bonds, path of the droplet's center of mass, and potential energy surface are presented. According to the simulation results, the droplet's structure on THC is slightly layered. Also, the water molecules' orientations in the interface are such that they do not allow the hydrogen bonds to form between water molecules and the THC substrate. The results of MD show that there are two different behavioral patterns for the hydrogen bonds between and within the water droplet's layers. Furthermore, this research utilizes DFT and AIMD in order to show how a water molecule interacts with THC. DFT exhibits that the water molecule's hydrogen atoms are toward the substrate. But an opposite configuration happens in the droplet−THC interface. The results of the atoms-in-molecules (AIM) theory indicate that there is a weak interaction between the water molecules and the THC substrate. The thermochemical results reveal that water molecules' adsorption is within the range of physical adsorption. Finally, NBO analysis shows that the THC's carbon atoms have a permanent partial charge. These results confirm that the THC is a hydrophobic material.

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Three-dimensional tetrahexcarbon: Stability and properties

Cited by 8 publications

References 46 publications

Design of Three-Dimensional Metallic Biphenylene Networks for Na-Ion Battery Anodes with a Record High Capacity

Design of Three-Dimensional Metallic Biphenylene Networks for Na-Ion Battery Anodes with a Record High Capacity

A triatomic carbon and derived pentacarbides with superstrong mechanical properties

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

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