Popgraphene: a new 2D planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming

Wang, Shuaiwei; Yang, Baocheng; Chen, Houyang; Ruckenstein, Eli

doi:10.1039/c8ta00438b

Cited by 243 publications

(168 citation statements)

References 49 publications

Supporting

Mentioning

161

Contrasting

Order By: Relevance

“…Such defects in graphene were studied before with respect to their impact on mechanical or electronic properties [18][19][20][21][22], here we newly present their impact on the H 2 adsorption capacity of graphene. Based on the results obtained from the (1,0) grain boundary we furthermore investigated Penta-Octa-Penta (POP-)graphene as a graphene modification containing no hexagons, which was theoretically predicted by Wang et al and proposed to be a promising candidate for lithium-ion batteries [23].…”

Section: Introductionmentioning

confidence: 99%

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Gehringer

Dengg

Popov

et al. 2020

View full text Add to dashboard Cite

On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko–Scheffler (TS) correction to study the influence of vacancy and Stone–Wales defects in graphene on the physisorption of the hydrogen molecule. Furthermore, we investigate a large-angle (1,0) grain boundary as well as the adsorption behaviour of Penta-Octa-Penta (POP)-graphene.

show abstract

Section: Introductionmentioning

confidence: 99%

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Gehringer

Dengg

Popov

et al. 2020

View full text Add to dashboard Cite

show abstract

“…In contrast to the hexagonal planar lattice of pristine graphene, the penta-octa-graphene features a square lattice with the lattice constant of 6.64 Å and a buckling with the thickness of 1.24 Å. Other 2D carbon allotropes comprised of pentagonal and octagonal carbon rings have been theoretically proposed [44][45][46]. However, the penta-octa-graphene has higher symmetry and can host DNLs due to the symmetry.…”

Section: Resultsmentioning

confidence: 99%

Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene

Gao

Ren

2020

Carbon

View full text Add to dashboard Cite

Carbon allotropes have a large family of materials with varieties of crystal structures and properties and can realize different topological phases. Using first principles calculations, we predict a new two-dimensional (2D) carbon allotrope, namely penta-octa-graphene, which consists of pentagonal and octagonal carbon rings. We find that pentaocta-graphene can host both type-I and type-II Dirac line nodes (DLNs). The band inversion between conduction and valence bands forms the type-I DLNs and the two highest valence bands form the type-II DLNs. We find that the type-I DLNs are robust to the biaxial strain and the type-II DLNs can be driven to type-I when applying over 3 % biaxial stretching strain. A lattice model based on the π orbitals of carbons is derived to understand the coexistence mechanism of type-I and type-II DLNs in penta-octa-graphene. Possible realizations and characterizations of this penta-octa-graphene in the experiment are also discussed. Our findings shed new light on the study of the coexistence of multiple topological states in the 2D carbon allotropes.

show abstract

“…2D planar carbon known as popgraphene which is composed of a network of 5-8-5 C rings was shown to be a low energy structure by the bottom-up design [43]. It was reported as an excellent material based on its high adsorption capacity, low diffusion barriers, and its metallic structure because of the attachment of CNTs.…”

Section: Adsorption and Diffusionmentioning

confidence: 99%

Computational Analysis of Nanostructures for Li-Ion Batteries

Fatheema¹,

Rizwan²

2020

Nanorods and Nanocomposites

View full text Add to dashboard Cite

Due to the energy crisis, the focus on the study of new materials has increased vastly. For the increasing demand of renewable energy, there are different ways suggested to attain that, which include the rechargeable batteries and the need to achieve them at smaller costs and for longtime use. Lithium ion batteries have gained a lot of attention for that specific reason. Along with the experiments, the easier way to understand and increase the efficiency of these materials for LIBs is to study them through simulations and theoretically. Density functional theory (DFT)-based study gives us an insight into the internal workings of the compounds used in lithium ion batteries (LIBs). In this chapter, an analysis of different structures is presented for use in LIBs, which mainly includes carbon nanostructures or nanotubes as well as 2D material graphene. The various ways in which the carbonbased structure is enhanced include doping into the structure, heterostructure of graphene with other 2D materials, and adsorption of atoms like Si onto the surface. The adsorption of Li on these various structures and the varying binding energies and capacity with the changing structure along with the understanding at atomic and nanoscale are mentioned.

show abstract

Popgraphene: a new 2D planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming

Abstract: Popgraphene, a new 2D carbon allotrope constructed from 5–8–5 carbon rings, is proposed for use in high-performance lithium-ion battery anodes.

Cited by 243 publications

References 49 publications

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene

Computational Analysis of Nanostructures for Li-Ion Batteries

Contact Info

Product

Resources

About