相关论文: Modeling of graphite oxide

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 Oxide and reduced Graphene Oxide are intriguing materials for photonics and electronic devices both for intrinsic characteristics and as precursors for the synthesis of graphene. Whatever the application and the engineering…

Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…

Increasing energy demands of modern society requires deep understanding of the properties of energy storage materials as well as their performance tuning. We show that the capacitance of graphene oxide (GO) can be precisely tuned using a…

Among the many interesting features displayed by graphene, one of the most attractive is the simplicity with which its electronic structure can be described. The study of its physical properties is significantly simplified by the linear…

Graphene oxide (GO), the functionalized graphene with oxygenated groups (mainly epoxy and hydroxyl), has attracted resurgent interests in the past decade owing to its large surface area, superior physical and chemical properties, and easy…

Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…

Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…

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…

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…

Oxidation of graphite and subsequent exfoliation leads to single layer graphene oxide (GO). GO has found many applications across diverse fields including medicinal chemistry, catalysis as well as a precursor for graphene. One of the key…

Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in ferromagnetism. In contrast to total and partial…

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…

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…

Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.

Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…

Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…

Hydrazine stands out as the most generally used chemical-reducing agent for reducing graphene oxide. Despite numerous experimental and theoretical investigations into the reduction reaction, the reduction mechanism remains unclear. In this…

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…

Novel route for the establishing of magnetism in realistic oxidized graphene nanoribbons is proposed. Modelling of the migration of hydroxyl groups from central part to the zig-zag edges of graphene nanoribbons passivated by oxygen are…