Related papers: Molecular hydrogen in graphite: A path-integral si…
Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an…
The magnetic properties of a quasi two-dimensional superconductor, Sn-metal graphite (MG), are studied using DC and AC magnetic susceptibility. Sn-MG has a unique layered structure where Sn metal layer is sandwiched between adjacent…
Mid-infrared (mid-IR) emission resonating with molecular vibration is one of the important pathways to deliver heat energy required for various chemical reactions. However, its practical applications have been limited due to the lack of…
Continuous-time, random-walk Monte Carlo simulations of H2 formation on grains have been performed for surfaces that are stochastically heated by photons. We have assumed diffuse cloud conditions and used a variety of grains of varying…
Creating non-equilibrium states of matter with highly unequal electron and lattice temperatures allows unsurpassed insight into the dynamic coupling between electrons and ions through time-resolved energy relaxation measurements. Recent…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
Direct growth of flat micrometer-sized bilayer graphene islands in between molybdenum disulfide sheets is achieved by chemical vapor deposition of ethylene at about 800 {\deg}C. The temperature assisted decomposition of ethylene takes place…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we…
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…
We have measured optical absorption in mid-infrared spectral range on hydrogen intercalated epitaxial graphene grown on silicon face of SiC. We have used attenuated total reflection geometry to enhance absorption related to the surface and…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
The thermal and mechanical stability of graphene is important for many potential applications in nanotechnology. We calculate the temperature dependence of lattice parameter, elastic properties and heat capacity by means of atomistic Monte…
We theoretically study the Coulomb drag in graphene when there is a temperature difference between the layers. Within the degenerate limit for equal layer densities, we find that this can lead to significant deviations from the usual…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
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…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
We developed a combined atomistic-continuum hierarchical multiscale approach to explore the effective thermal conductivity of graphene laminates. To this aim, we first performed molecular dynamics simulations in order to study the heat…