This project aims to develop new porous hydrogen storage materials which utilize molecular chemisorption of hydrogen rather than mere physisorption, and ultimately do this in low weight hybrid materials. Stronger binding of hydrogen should result in greater capacity and lower operating pressures at room temperature. These studies should lead to the design and synthesis of hydrogen storage mater...

In the scattering of atoms and molecules from surfaces, focusing effects can give rise to a variety of significant features in both the experimentally measured elastic and inelastic scattering intensities. The study of focusing is extended to the case of sticking of atoms upon scattering into the physisorption potential well. It is demonstrated that this focused sticking ~FS! should give rise t...

The adsorption of 4He inside and outside a single fullerene C60 is studied. A physisorption potential is proposed. The energetics and structural features of C60HeN clusters are investigated. Particular attention is paid to the growth of the highly pronounced layered density profile. The evolution towards bulk liquid and surface thickness at the free interface are discussed. FILENAME: fuller.tex...

Graphene single layers grown by chemical vapor deposition on single crystal Cu substrates are subject to nonuniform physisorption strains that depend on the orientation of the Cu surface. The strains are revealed in Raman spectra and quantitatively interpreted by molecular dynamics (MD) simulations. An average compressive strain on the order of 0.5% is determined in graphene on Cu(111). In grap...

Density functional theory has been used to study the interaction of molecular and atomic hydrogen with ~5,5! and ~6,6! single-wall carbon nanotubes. Static calculations allowing for different degrees of structural relaxation are performed, in addition to dynamical simulations. Molecular physisorption inside and outside the nanotube walls is predicted to be the most stable state of those systems...

1. Introduction The condensation of liquids from the gas phase and the pore emptying mechanism in mesoporous frameworks (pore size 2 – 50 nm) represents an important scientific issue owing both to the significant industrial relevance (catalysis, separation process, etc.), but also to its importance for the fundamental understanding of the behavior of fluids in confined space. In general, the fi...

Density-functional theory is used to investigate hydrogen physisorption on a graphene layer and on single wall carbon nanotubes. Both external and internal adsorption sites of 9, 0 and 10, 0 carbon nanotubes have been studied with the hydrogen molecular axis oriented parallel or perpendicular to the nanotube wall. A range of hydrogen molecule binding sites has been examined and it is found that...

The objective of this work was to evaluate the hydrogen storage capacities of various activated carbon materials in form of granules, powders, fibers and clothes under cryogenic and ambient temperature conditions (77K 293K), at pressures up to 30Bar. The experimental data were analyzed for carbon samples covering a wide range of BET surfaces and microporous volumes. At 293K, the storage capacit...