相关论文: Computational studies for reduced graphene oxide i…
We report the hydrogenation of single and bilayer graphene by an argon-hydrogen plasma produced in a reactive ion etching (RIE) system. Electronic transport measurements in combination with Raman spectroscopy are used to link the electric…
A simple and effective stepwise-method has been developed to remove defects from the top graphene layers of highly orientated pyrolytic graphite. Using a combination of ozone exposure and moderately high temperature we have shown that a…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
A novel, single step and environment friendly solid state approach for reduction of graphene oxide (GO) monolayers has been demonstrated, in which, arachidic acid-GO-arachidic acid (AA-GO-AA) sandwich structure obtained by Langmuir-Blodgett…
Experimental evidences have shown that graphene oxide (GO) can be impermeable to liquids, vapors and gases, while it allows a fast permeation of water molecules. The understanding of filtration mechanisms came mostly from studies dedicated…
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…
In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…
Simple, yet versatile, methods to functionalize graphene flakes with metal (oxide) nanoparticles are in demand, particularly for the development of advanced catalysts. Herein, based on light-induced electrochemistry, a laser-assisted,…
Experiments and numerical simulations were carried out in order to contribute to a better understanding and prediction of high-pressure injection into a gaseous environment. Specifically, the focus was put on the phase separation processes…
Plasma-enhanced chemical vapor deposition (PECVD) provides a low-temperature, highly-efficient, and catalyst-free route to fabricate graphene materials by virtue of the unique properties of plasma. In this paper, we conduct reactive…
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…
Rough surfaces submerged in a liquid can remain almost dry if the liquid does not fully wet the roughness and gases are sustained in roughness grooves. Such partially dry surfaces can help reduce drag or enhance boiling. Gases sustained in…
The stability of hydrogenated monolayer graphene was investigated via X-ray photoemission spectroscopy (XPS) for two different environmental conditions: ultra-high vacuum (UHV) and ambient pressure. The study is carried out by measuring the…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
The author reports an experimental study of electrical and thermal transport in reduced graphene oxide (RGO)/polystyrene (PS) composites. The electrical conductivity ($\sigma$) of RGO/PS composites with different RGO concentrations at room…