Quantum mechanics investigation on initial decomposition of ammonia borane in glyme
نویسندگان
چکیده
منابع مشابه
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...
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15 صفحه اولQuantum mechanics investigation of acid dissociation constant of carboxylic acids in aqueous solution
According to the Bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. A thermodynamical cycle is proposed to calculate absolute pKa values forBronsted acids in aqueous solution. The equilibrium of dissociation of a Bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. There fore the pKa valuedepends...
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...
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ژورنال
عنوان ژورنال: International Journal of Chemical Kinetics
سال: 2018
ISSN: 0538-8066,1097-4601
DOI: 10.1002/kin.21183