Related papers: Graphene Oxide as an Optimal Candidate Material fo…
Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
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…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects 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…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…
We study numerically the adsorption of a mixture of CO$_2$ and CH$_4$ on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6 \r{A} to 14…
An ideal proton exchange membrane should only permeate protons and be leak tight for fuels. Graphene is impermeable to water and poorly conducting to protons. Here, we chemically functionalized monolayer graphene to install sulfophenylated…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
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…
The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential…
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…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…
Graphene is considered an ideal filler for the production of multifunctional nanocomposites; as a result, considerable efforts have been focused on the evaluation and modeling of its reinforcement characteristics. In this work, we modelled…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…