Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage
نویسندگان
چکیده
منابع مشابه
Calcium 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...
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Carbon nanotubes have been proposed as promising hydrogen storage materials for the automotive industry. By theoretical analyses and total-energy density functional theory calculations, we show that contribution from physisorption in nanotubes, though significant at liquid nitrogen temperature, should be negligible at room temperature; contribution from chemisorption has a theoretical upper lim...
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The safe and efficient storage of hydrogen is still one of the remaining challenges towards fuel cell powered cars. Metal hydrides are a promising class of materials as they allow the storage of large amounts of hydrogen in a small volume at room temperature and low pressures. However, usually the kinetics of hydrogen release and uptake and the thermodynamic properties do not satisfy the requir...
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Introduction Light metal hydrides are candidates for compact and efficient reversible on-board hydrogen storage. However, at the moment no known material fulfills all requirements regarding hydrogen content, release temperature, and reversibility simultaneously. Binary light metal hydrides generally are thermodynamically too stable, while in addition boronhydrides, alanates and other complex sy...
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We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10 A without clustering of the Ca atoms, and up to six H(2) molecules can bind to a Ca atom with a binding energy of approximately 0.2 eV/H(2). A Ca-decorated z...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2008
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.77.085405