Related papers: Chemical Reaction between Single Hydrogen Atom and…
Graphane is a quasi-two-dimensional material consisting of a single layer of fully hydrogenated graphene, with a C:H ratio of 1. We study nuclear quantum effects in the so-called chair-graphane by using path-integral molecular dynamics…
Near-ambient pressure XPS and STM experiments are performed to study the intercalation of oxygen and nitrogen at different partial gas pressures and different temperatures in the graphene/Ni/Ir(111) system of different morphologies. We…
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…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
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…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
We describe a mechanism that explains the formation of hydrocarbons and hydrocarbyls from hydrogenated graphene/graphite; hard C-C bonds are weakened and broken by the synergistic effect of chemisorbed hydrogen and high temperature…
We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular…
Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a…
Graphene, the first truly two-dimensional (one atom thin) material, possesses strongly nonlinear electrodynamic and optical properties. At low (microwave, terahertz) frequencies this results from the unique electronic property of graphene -…
We develop a hydrodynamic description of transport properties in graphene-based systems which we derive from the quantum kinetic equation. In the interaction-dominated regime, the collinear scattering singularity in the collision integral…
In this article, we investigate the temperature and chemical potential dependence of the optical conductivity of graphene, within a field theoretical representation in the continuum approximation, arising from an underlying tight-binding…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
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…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
We propose a hydrodynamic model describing steady-state and dynamic electron and hole transport properties of graphene structures which accounts for the features of the electron and hole spectra. It is intended for electron-hole plasma in…
Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated.…
Oxygen molecules are found to exhibit non-negligible reactivity with graphene under strong light irradiation in the presence of water. The reaction is triggered by the laser Raman spectroscopy measurement itself, and the D band (ca. 1340…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
Atomic collapse is a phenomenon inherent to relativistic quantum mechanics where electron states dive in the positron continuum for highly charged nuclei. This phenomenon was recently observed in graphene. Here we investigate a novel…