The H60Si6C54 heterofullerene as high-capacity hydrogen storage medium
نویسندگان
چکیده
منابع مشابه
Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium.
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H2 adsorption is dissociative with no energy barrier while the other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8 wt % hydrogen. These r...
متن کاملTransition-metal-ethylene complexes as high-capacity hydrogen-storage media.
From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of approximately 14 wt %. Dimerization, polymerizations, and incorporation of the TM-ethylene complexes in nanoporous carbon mater...
متن کاملMetal-diboride nanotubes as high-capacity hydrogen storage media.
We investigate the potential for hydrogen storage of a new class of nanomaterials, metal-diboride nanotubes. These materials have the merits of a high density of binding sites on the tubular surfaces without the adverse effects of metal clustering. Using the TiB2 (8,0) and (5,5) nanotubes as prototype examples, we show through first-principles calculations that each Ti atom can host two intact ...
متن کاملCalcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage.
We explore theoretically the feasibility of functionalizing carbon nanostructures for hydrogen storage, focusing on the coating of C60 fullerenes with light alkaline-earth metals. Our first-principles density functional theory studies show that both Ca and Sr can bind strongly to the C60 surface, and highly prefer monolayer coating, thereby explaining existing experimental observations. The str...
متن کاملIV . C . 6 High - Capacity Hydrogen Storage Systems via
• Use prototype electrostatic ground states (PEGS) [1] and multi-gas canonical linear programming (MGCLP) [2] tools to screen for stable hypersalts of Si-based borohydrides of the type (A/AE)xSiy(BH4)z, in which A and AE are light alkali and alkaline earth metals, respectively. Identify candidates that provide finitetemperature enthalpies within 27 ± 10 kJ/mol-H2. The new Si-BHs are expected to...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: AIP Advances
سال: 2016
ISSN: 2158-3226
DOI: 10.1063/1.4960330