Related papers: Modeling of graphite oxide
The type and distribution of oxygen functional groups in graphene oxide (GO) and reduced graphene oxide (RGO) remain still a subject of great debate. Local analytic techniques are required to access the chemistry of these materials at a…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
We investigate the magnetism in graphite by controlled oxidation. Our approach renders graphite an insulator while maintaining its structure. Fourier transform infrared spectroscopy and X-ray absorption near edge structure spectra reveal…
Large variety of structure and chemical-composition of reduced graphene oxide (RGO) is explained from a quantum-chemical standpoint. The related molecular theory of graphene oxide, supported by large experience gained by the modern graphene…
When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many…
Applying to graphene oxides, molecular theory of graphene is based on the oxide molecular origin when it is considered as a final product in the succession of a graphene molecule polyderivatives related to a particular oxidation reaction.…
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…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
We demonstrate that graphene coating can provide an efficient protection from oxidation by posing a high energy barrier to the path of oxygen atom, which could have penetrated from the top of graphene to the reactive surface underneath.…
In the current study, mechanical characteristics of graphene oxide (GO) as a promising substitute of graphene are systematically studied through molecular dynamics simulation. For this purpose, several GO samples having different…
Graphene oxide (GO) is regarded as one typical two-dimension structured oxygenated planar molecular material. Researchers across multiple disciplines have paid enormous attention to it due to unique physiochemical properties. However,…
Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…
Graphene oxide (GO) raised substantial interest in the last two decades thanks to its unique properties beyond those of pristine graphene, including electronic energy band-gap, hydrophilic behavior and numerous anchoring sites required for…
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
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…
Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction…
Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that,…
Graphene is, in principle, a promising material for consideration as component (support, active site) of electrocatalytic materials, particularly with respect to reduction of oxygen, an electrode reaction of importance to low-temperature…
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…