相关论文: Computational studies for reduced graphene oxide i…
Hydration or interfacial water present in biomolecules and inorganic solids have been shown to exhibit a dynamical transition upon supercooling. However, an understanding of the extent of the underlying surface hydrophilicity as well as the…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
We investigate diffusion of a peptide drug through Graphene Oxide (GO) membranes that are modeled as a porous layered laminate constructed from aligned flakes of GO. Our experiments using a peptide drug show a tunable non-linear dependence…
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…
Previous studies indicate that the properties of graphene oxide (GO) can be significantly improved by enhancing its graphitic domain size through thermal diffusion and clustering of functional groups. Remarkably, this transition takes place…
Graphene has attracted much attention due to its interesting properties and potential applications. Chemical exfoliation methods have been developed to make graphene recently, aimed at large-scale assembly and applications such as…
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…
Graphene, a two-dimensional (2D) promising emergent photocatalyst consisting of earth-abundant elements. This study evaluated the potential of graphene oxide (GO) towards photocatalytic degradation of a novel organic dye, Methylene Blue…
We report a chemical free method for the reduction of graphene oxide (GO) thin films. It was observed how for GO films annealed in air the oxygen species desorb from the GO surface upon exposure to UV light and how the surface resistivity…
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…
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…
Rapid and controllable reduction of graphene oxide (GO) remains a critical challenge for realizing its full technological potential. Here, we report efficient reduction of GO by a synergistic electron-beam-assisted single-pulse…
The allure of all carbon electronics stems from the spread in physical properties, across all its allotropes. The scheme also harbours unique challenges, like tunability of band-gap, variability of doping and defect control. Here, we…
The production of large area interfaces and the use of scalable methods to build-up designed nanostructures generating advanced functional properties are of high interest for many materials science applications. Nevertheless, large area…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
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…
In this study, we use our recently prepared graphene oxide (GO) with an almost intact {\sigma}-framework of C-atoms (ai-GO) to probe the thermal stability of the carbon framework for the first time. Ai-GO exhibits few defects only by…
We study local electronic properties of graphene oxide (GO) and reduced graphene oxide (RGO) on metallic (Pt) and insulating (Si3N4) substrates in controlled humidity environment. We demonstrate that the supporting substrate plays a crucial…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
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…