Related papers: Computational studies for reduced graphene oxide i…
Active research in nanotechnology contemplates the use of nanomaterials for engineering applications. However, a primary challenge is understanding the effects of nanomaterial properties on industrial device performance and translating…
Application of graphene-type materials in electrocatalysis is a topic of growing scientific and technological interest. A tremendous amount of research has been carried out in the field of oxygen electroreduction, particularly with respect…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
The understanding of water transport in graphene oxide (GO) membranes stands out as a major theoretical problem in graphene research. Notwithstanding the intense efforts devoted to the subject in the recent years, a consolidated picture of…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of…
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers were simulated using a composite method consisting of…
Graphene oxide (GO) is one of the important functional materials. Large-scale synthesis of it is very challenging. Following a simple cost-effective route, large-scale GO was produced by mechanical (ball) milling, in air, of carbon…
Transport properties of progressively reduced graphene oxide (GO) are described. Evolution of the electronic properties reveals that as-synthesized GO undergoes insulator-semiconductor-semi-metal transitions with reduction. The apparent…
We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…
Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…
The structure of graphite oxide (GO) has been systematically studied using various tools such as SEM, TEM, XRD, Fourier transform infrared spectroscopy (FT-IR), X-ray photoemission spectroscopy (XPS), 13C solid state NMR, and O K-edge X-ray…
This paper presents a novel one-step method for the periodical nanopatterning and reduction of graphene oxide (GO). Self-organized periodic structures of reduced graphene oxide (rGO) appear on GO surfaces upon processing with a femtosecond…
Environmental disasters, such as the oil spill in Mexico gulf or, more recently, the Mauritius oil spill caused by a bulk carrier vessel, are some of the ecological issues that the modern society faces frequently. These accidents highlight…
Graphene epoxide, with oxygen atoms lining up on pristine graphene sheets, is investigated theoretically in this Letter. Two distinct phases: metastable clamped and unzipped structures are unveiled in consistence with experiments. In the…
Using argon as the working fluid in an internal combustion engine holds the potential of substantially enhancing thermal efficiency because of its high specific heat ratio. Burning hydrogen, not with air but with pure oxygen, in a…
In this study, we report a different strategy to prepare graphene nanopapers from direct vacuum filtration. Instead of the conventional method, i.e. thermal annealing nanopapers at extremely high temperatures prepared from graphene oxide…