Storage of molecular hydrogen in an ammonia borane compound at high pressure
نویسندگان
چکیده
منابع مشابه
Ammonia-Borane Complex for Hydrogen Storage
The goal of this project was to develop a high-density hydrogen storage system based on ammonia borane (AB) complex. Due to their high hydrogen capacity, AB hydrides have been employed as disposable hydrogen (H2) sources for fuel cell applications. The objectives of this project were to 1) identify viable amine-borane (AB) complexes for hydrogen storage at ambient conditions, and 2) develop a c...
متن کاملAb 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...
متن کاملHydrogen Release From Ammonia Borane
Development of a safe and efficient storage medium for hydrogen is integral to its use as an alternative energy source. The overall goal of the studies described in this dissertation was to investigate the use of a chemical hydride, ammonia borane (AB (19.6 wt% H2)), as a potentially efficient material for hydrogen storage. The specific goals of this study were both to develop new efficient met...
متن کاملNanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: a first-principles study.
We investigate atomistic mechanisms governing hydrogen release and uptake processes in ammonia borane (AB) within the framework of the density functional theory. In order to determine the most favorable pathways for the thermal inter-conversion between AB and polyaminoborane plus H(2), we calculate potential energy surfaces for the corresponding reactions. We explore the possibility of enclosin...
متن کاملExploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study
Density functional theory (DFT) has been applied to study potential ammonia borane (AB) dehydrogenation pathways via new bifunctional ruthenium-based catalysts, alongside their computationally-designed iron-based counterparts (i.e., four catalysts), using the wB97XD (dispersion-included) functional. The efficiency of each catalyst was under scrutiny based on the addition of ammonia borane, with...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2009
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.0903511106