Related papers: Hydrogen (H2) Storage in Clathrate Hydrates
When investigating the mode of hydrogen activation by [Fe] hydrogenases, not only the chemical reactivity at the active site is of importance but also the large-scale conformational change between the so-called open and closed…
The crystalline structure of minerals due to the highly ordered assembly of its constituent atoms, ions or molecules confers a considerable hardness and brittleness to the materials. As a result, they are generally subject to fracture. Here…
Microwave heating of methane hydrate is investigated with electrostatic molecular dynamics simulations by the SPC/E water model. The structure I of methane hydrate is constructed. When the methane hydrate with a density of 0.91…
Using inelastic electron tunneling spectroscopy with the scanning tunneling microscope (STM-IETS) and density functional theory calculations (DFT), we investigated properties of a single H2 molecule trapped in nanocavities with controlled…
We investigate a range of possible materials containing the supermolecular form of hydrogen comprising 13 hydrogen molecules arranged in an icosahedral arrangement. This supermolecule consists of freely rotating 12 hydrogen molecules in an…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
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…
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…
Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in…
After the decade-long exhaustive study of binary high-Tc superconducting hydrides, the frontier of this stimulating research field has recently shifted to ternary hydrides with much expanded conformational space in search of coveted…
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion…
Metal hydrides have been studied for use in energy storage, hydrogen storage, and air-conditioning (A/C) systems. A common architecture for A/C and energy storage systems is two metal hydride reactors connected to each other so that…
Holey graphyne (HGY), a novel 2D single-crystalline carbon allotrope, was synthesized most recently by Castro-Stephens coupling reaction. The natural existing uniform periodic holes in the 2D carbon-carbon network demonstrate its tremendous…
We investigate the hydrodynamic stability and the formation of patterns in a continuum model of epithelial layers, able to account for the interplay between mechanical activity, lateral adhesion and the $6-$fold orientational order…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
There is evidence to suggest that clathrate hydrates have a significant effect on the surface geology of icy bodies in the Solar System. However the aqueous environments believed to be present on these bodies are likely to be saline rather…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…