Related papers: On Graphene Hydrate
Based on density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation. Step-by-step modeling demonstrates that oxidation of 80% of…
Carbon nanostructures, such as nanotubes and graphene nanoribbons, exhibit unique electronic and optical properties that make them very promising candidates for terahertz components. However, carbon nanotube and nanoribbon monolithic…
Graphene hydrophobic coatings paved the way towards a new generation of optoelectronic and fluidic devices. Nevertheless, such hydrophobic thin films rely only on graphene non-polar surface, rather than taking advantage of its surface…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
Graphene is a one-atom-thick sheet of carbon atoms arranged in a honeycomb lattice. It was first obtained by exfoliation of graphite in 2004 and has since evolved into a thriving research topic because of its attractive mechanical, thermal,…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Graphene is an ultrathin material, which allows us to control surface phenomena by means of field-effect gating. Among various surface phenomena, photo-oxidation is known to be a facile method to largely control the electronic structure of…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…
In nearly compensated graphene, disorder-assisted electron-phonon scattering or "supercollisions" are responsible for both quasiparticle recombination and energy relaxation. Within the hydrodynamic approach, these processes contribute weak…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Owing to its array of unique properties, graphene is a promising material for a wide variety of applications. Being two-dimensional, the properties of graphene are also easily tuned via proximity to other materials. In this work, we…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
Hydrocarbons are observed in the gas or solid phases of solar system objects, including comets, Trans-Neptunian Objects, planets and their moons. In the presence of water ice in these environments, hydrocarbons-bearing clathrate hydrates…
Our first principles calculations reveal that oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct forming carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic…
Graphene has a multitude of striking properties that make it an exceedingly attractive material for various applications, many of which will emerge over the next decade. However, one of the most promising applications lie in exploiting its…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…