Ab Initio Search for Hydrogen Storage Nanostructured Materials

Nanostructured Polymeric Materials for Hydrogen Storage

Storage of hydrogen in nanostructured carbon materials

Recent developments focusing on novel hydrogen storage media have helped to benchmark nanostructured carbon materials as one of the ongoing strategic research areas in science and technology. In particular, certain microporous carbon powders, carbon nanomaterials, and specifically carbon nanotubes stand to deliver unparalleled performance as the next generation of base materials for storing hyd...

Ab initio investigation of ammonia-borane complexes for hydrogen storage.

The structural, electronic, and thermodynamic properties of ammonia-borane complexes with varying amounts of hydrogen have been characterized by first principles calculations within density functional theory. The calculated structural parameters and thermodynamic functions (free energy, enthalpy and entropy) were found to be in good agreement with experimental and quantum chemistry data for the...

PERFORMANCE OF AB, ALLOYS FOR HYDROGEN STORAGE AND HYDRIDE ELECTRODES

Two types of hydride electxodes are potential candidates to replace the Cd elecsode in NilCd batteries, One is of the A type where A is a rare earth metal or mixture thereof, and B is the transition metal. The other is commonly referred to as A type. A , type alloys with partial substitution of the B element in A type hydride material (Ovonic) with Co, Mn, Al, and Fe were studied (A compo...

Ab Initio Study of Hydrogen Hydrate Clathrates for Hydrogen Storage within the ITBL Environment

Recently, for the first time a hydrate clathrate was discovered with hydrogen. Aside from the great technological promise that is inherent in storing hydrogen at high density at modest pressures, there is great scientific interest as this would constitute the first hydrate clathrate with multiple guest molecules per cage. The multiple cage occupancy is controversial, and reproducibility of the ...