Related papers: High-capacity hydrogen storage by metallized graph…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…
Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
We report the synthesis of a graphene-sulfur composite material by wrapping polyethyleneglycol (PEG) coated submicron sulfur particles with mildly oxidized graphene oxide sheets decorated by carbon black nanoparticles. The PEG and graphene…
The laminated structure of graphene oxide (GO) confers unique interactions with water molecules which may be utilised in a range of applications that require materials with tuneable hygroscopic properties. Precise roles of the expandable…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…
Graphene is only one atom thick, optically transparent, chemically inert and an excellent conductor. These properties seem to make this material an excellent candidate for applications in various photonic devices that require conducting but…
Ni(OH)2 nanocrystals grown on graphene sheets with various degrees of oxidation are investigated as electrochemical pseudocapacitor materials for potential energy storage applications. Single-crystalline Ni(OH)2 hexagonal nanoplates…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
Graphene is a promising candidate for future electronic applications. Manufacturing graphene-based electronic devices typically requires graphene transfer from its growth substrate to another desired substrate. This key step for device…
Hydrogen adsorption on graphene can be increased by functionalization with Ti. This requires dispersing Ti islands on graphene as small and dense as possible, in order to increase the number of hydrogen adsorption sites per Ti atom. In this…
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…
Ultra-thin planar heterostructures of graphene and other two-dimensional crystals have recently attracted much interest. Very high carrier mobility in a graphene-on-boron nitride assembly is now well-established, but it has been anticipated…
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries and Stone-Wales defects are predicted to enhance graphene's proton permeability and…