相关论文: Proton and Li-Ion Permeation through Graphene with…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…

Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent,…

Permeation through nanometer pores is important in the design of materials for filtration and separation techniques and because of unusual fundamental behavior arising at the molecular scale. We found that submicron-thick membranes made…

Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout graphene membrane grown on silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling…

Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…

Proton transfer across single layer graphene is associated with large computed energy barriers and is therefore thought to be unfavorable at room temperature unless nanoscale holes or dopants are introduced, or a potential bias is applied.…

Recently, it was proposed that graphene membranes could act as impermeable atomic structures to standard gases. For some other applications, a higher level of porosity is needed, and the so-called Porous Graphene (PG) and Biphenylene Carbon…

Ionic transport in nano- to sub-nano-scale pores is highly dependent on translocation barriers and potential wells. These features in the free-energy landscape are primarily the result of ion dehydration and electrostatic interactions. For…

Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We show that in the presence of suspended water-immersed…

Graphene is a model system for the study of electrons confined to a strictly two-dimensional layer1 and a large number of electronic phenomena have been demonstrated in graphene, from the fractional2, 3 quantum Hall effect to…

Recent experiments have triggered a debate about the ability of protons to transfer through individual layers of graphene and hexagonal boron nitride (h-BN). However, calculations have shown that the barriers to proton penetration can, at…

The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a…

Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…

By systematically studying the proton selectivity of free-standing graphene membranes in aqueous solutions we demonstrate that protons are transported by passing through defects. We study the current-voltage characteristics of single-layer…

The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…

Graphene oxide membranes show exceptional molecular permeation properties, with a promise for many applications. However, their use in ion sieving and desalination technologies is limited by a permeation cutoff of ~9 Angstrom, which is…

Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…

Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…