We have carried out systematic calculations for hydrogen-adsorption and -storage mechanism in carbon nanotubes at zero temperature. Hydrogen atoms first adsorb on the tube wall in an arch-type and zigzag-type up to a coverage of theta = 1.0 and are stored in the capillary as a form of H(2) molecule at higher coverages. Hydrogen atoms can be stored dominantly through the tube wall by breaking th...

A number of hydrogen-rich van der Waals compounds have recently been discovered and hold promise for improving hydrogen storage technology, but the structure and nature of the intermolecular interactions in many of these materials is unknown. We have determined the previously unknown structure of CH4(H2)4 using a novel combined theoretical and experimental approach. This material contains the l...

Nuclear quadrupole resonance (NQR) spectroscopy is an accurate method for determination of electric charge distribution around quadrupolar nuclei. Using ab initio computational methods, it is possible to calculate the Nuclear Quadrupole Coupling Constants (NQCCs) with high accuracy and obtain the useful structural information by using these parameters. Sodium Borohydride, NaBH4, is a metal hydr...

For the daily use of hydrogen storage materials, not only their intrinsic storage properties are important, but also equally important is the performance under practical conditions. Besides the techniques already available for the fundamental characterization of storage materials, there is a growing need to test storage materials under conditions resembling day-to-day use. For that we developed...

Electricity sector is among the main carbon emissions contributors. This sector has the potential to reduce its carbon emissions through producing electric energy from zero emitting facilities and through the optimization of the consumption in a way to better accommodate low carbon emissions. Hydrogen society per se combined with smart grids, as this is analyzed in this manuscript, can present ...