The capability of AlN nanostructures (nanocages, nanocones, nanotubes, and nanowires) to store hydrogen has been studied using gradient-corrected density functional theory. In contrast to bulk AlN, which has the wurtzite structure and four-fold coordination, the Al sites in AlN nanostructures are unsaturated and have two- and three-fold coordination. Each Al atom is capable of binding one H(2) ...

We report the H2 uptake properties of six covalent organic frameworks (COFs) from first-principles-based grand canonical Monte-Carlo simulations. The predicted H2 adsorption isotherm is in excellent agreement with the only available experimental result (3.3 vs 3.4 wt % at 50 bar and 77 K for COF-5), also reported here, validating the predictions. We predict that COF-105 and COF-108 lead to a re...

In this talk, I will discuss results from our group in the area of computational modeling using density functional theory for reversible hydrogen storage materials. The reversible hydrogen storage is an important area in the context of renewable energy and the reversibility places important challenge. We have studied doped magnesium hydrides as well as decorated metal organic frameworks (MOF). ...

Hydrogen storage in porous materials gained considerable interest, since in the past 15 years many new coordination polymers or framework materials have been synthesized, which show a permanent ultra-high porosity and an extremely large specific surface area [1-3]. Different classes of these novel highly porous structures, e.g., metal-organic frameworks (MOFs), zeolitic imidazolate frameworks (...

Hydrazine borane N2H4BH3 and alkali derivatives (i.e., lithium, sodium and potassium hydrazinidoboranes MN2H3BH3 with M = Li, Na and K) have been considered as potential chemical hydrogen storage materials. They belong to the family of boronand nitrogen-based materials and the present article aims at providing a timely review while focusing on fundamentals so that their effective potential in t...

Johansson, E. 2004. Synthesis and Characterisation of Potential Hydrogen Storage Materials. Acta Universitatis Upsaliensis. Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1005. 74 pp. Uppsala. ISBN 91-554-6020-8 The dissociative and non-dissociative hydrogen uptake in carbon nanostructures and metallic films were investigated by measurements and anal...

Zeolite-templated carbon (ZTC) materials were synthesized, characterized, and evaluated as potential hydrogen storage materials between 77 and 298 K up to 30 MPa. Successful synthesis of high template fidelity ZTCs was confirmed by X-ray diffraction and nitrogen adsorption at 77 K; BET surface areas up to ~3600 m(2) g(-1) were achieved. Equilibrium hydrogen adsorption capacity in ZTCs is higher...