Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp² hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease

Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp² hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease

Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp² hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease

Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp² hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease

Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp² hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease

Thermoelectricity Enhanced Electrocatalysis

We show that thermoelectric materials can function as electrocatalysts and use thermoelectric voltage generated to initiate and boost electrocatalytic reactions. The electrocatalytic activity is promoted by the use of nanostructured thermoelectric materials in a hydrogen evolution reaction (HER) by the thermoelectricity generated from induced temperature gradients. This phenomenon is demonstrated using two-dimensional layered thermoelectric materials Sb₂Te₃ and Bi_0.5Sb_1.5Te₃ where a current density approaching ∼50 mA/cm² is produced at zero potential for Bi_0.5Sb_1.5Te₃ in the presence of a temperature gradient of 90 °C. In addition, the turnover frequency reaches to 2.7 s^–1 at 100 mV under this condition which was zero in the absence of temperature gradient. This result adds a new dimension to the properties of thermoelectric materials which has not been explored before and can be applied in the field of electrocatalysis and energy generation

Lightweight Hexagonal Boron Nitride Foam for CO₂ Absorption

Weak van der Waals forces between inert hexagonal boron nitride (h-BN) nanosheets make it easy for them to slide over each other, resulting in an unstable structure in macroscopic dimensions. Creating interconnections between these inert nanosheets can remarkably enhance their mechanical properties. However, controlled design of such interconnections remains a fundamental problem for many applications of h-BN foams. In this work, a scalable <i>in situ</i> freeze-drying synthesis of low-density, lightweight 3D macroscopic structures made of h-BN nanosheets chemically connected by poly­(vinyl alcohol) (PVA) molecules <i>via</i> chemical cross-link is demonstrated. Unlike pristine h-BN foam which disintegrates upon handling after freeze-drying, h-BN/PVA foams exhibit stable mechanical integrity in addition to high porosity and large surface area. Fully atomistic simulations are used to understand the interactions between h-BN nanosheets and PVA molecules. In addition, the h-BN/PVA foam is investigated as a possible CO₂ absorption and as laser irradiation protection material

Hybrid MoS₂/h-BN Nanofillers As Synergic Heat Dissipation and Reinforcement Additives in Epoxy Nanocomposites

Two-dimensional (2D) nanomaterials as molybdenum disulfide (MoS₂), hexagonal boron nitride (h-BN), and their hybrid (MoS₂/h-BN) were employed as fillers to improve the physical properties of epoxy composites. Nanocomposites were produced in different concentrations and studied in their microstructure, mechanical and thermal properties. The hybrid 2D mixture imparted efficient reinforcement to the epoxy leading to increases of up to 95% in tensile strength, 60% in ultimate strain, and 58% in Young’s modulus. Moreover, an enhancement of 203% in thermal conductivity was achieved for the hybrid composite as compared to the pure polymer. The incorporation of MoS₂/h-BN mixture nanofillers in epoxy resulted in nanocomposites with multifunctional characteristics for applications that require high mechanical and thermal performance