Related papers: A Computational Investigation of the Catalytic Pro…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
A mild annealing procedure was recently proposed for the scalable enhancement of graphene oxide (GO) properties with the oxygen content preserved, which was demonstrated to be attributed to the thermally driven phase separation. In this…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…
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…
We propose a model based on density functional theory (DFT) and quantum electrodynamics (QED) to study the dynamical characteristics of graphene quantum dots (GQDs). We assume the GQD edges are saturated with hydrogen atoms, effectively…
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…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of…
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…
Low-density, highly porous graphene/graphene oxide (GO) based-foams have shown high performance in energy absorption applications, even under high compressive deformations. In general, foams are very effective as energy dissipative…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
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,…
We employ density functional theory (DFT) to investigate the adsorption and dehydrogenation of methane on the BNG-Ir13 cluster at both low and high oxygen coverage. The DFT calculations show that the low-oxygen-coverage BNG-Ir13 cluster…
The thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory (DFT) at the B3LYP/6-31++G(d,p)…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Some highly ordered compounds of graphene oxide (GO), e.g., the so-called clamped and unzipped GO, are shown to have piezoelectric responses via first-principles density functional calculations. By applying an electric field perpendicular…
Understanding the reactions in M-O2 cells (M = Li or Na) is of great importance for further advancement of this promising technology. Computational modelling can be helpful along this way, but an adequate approach is needed to model such…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Because of high surface area and combination of various functional groups, graphene oxide (GO) is currently one of the most actively studying materials for electroanalytical applications. Self-supported GO is not practical enough to be…