Open Access. Powered by Scholars. Published by Universities.®
Nanoscience and Nanotechnology Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Discipline
Articles 1 - 2 of 2
Full-Text Articles in Nanoscience and Nanotechnology
Computational Study Of Sodium Magnesium Hydride For Hydrogen Storage Applications, Fernando Antonio Soto Valle
Computational Study Of Sodium Magnesium Hydride For Hydrogen Storage Applications, Fernando Antonio Soto Valle
Doctoral Dissertations
Hydrogen offers considerable potential benefits as an energy carrier. However, safe and convenient storage of hydrogen is one of the biggest challenges to be resolved in the near future. Sodium magnesium hydride (NaMgH 3) has attracted attention as a hydrogen storage material due to its light weight and high volumetric hydrogen density of 88 kg/m3. Despite the advantages, hydrogen release in this material occurs at approximately 670 K, which is well above the operable range for on-board hydrogen storage applications. In this regard, hydrogen release may be facilitated by substitution doping of transition-metals. This dissertation describes first-principles computational methods that …
Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera
Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera
Doctoral Dissertations
In this work, a systematic computational study directed toward developing a molecular-level understanding of gas adsorption and diffusion characteristics in nano-porous materials is presented. Two different types of porous adsorbents were studied, one crystalline and the other amorphous. Physisorption and diffusion of hydrogen in ten iso-reticular metal-organic frameworks (IRMOFs) were investigated. A set of nine adsorbents taken from a class of novel, amorphous nano-porous materials composed of spherosilicate building blocks and isolated metal sites was also studied, with attention paid to the adsorptive and diffusive behavior of hydrogen, methane, carbon dioxide and their binary mixtures. Both classes of materials were …