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• W2038119308 abstract "An attempt has been made to characterise the irreversible and reversible hydrogen storage reactions on Ni-doped C60 fullerene by using the state of the art density functional theory calculations. The single Ni atom prefers to bind at the bridge site between two hexagonal rings of C60 fullerene, and can bind up to four hydrogen molecules with average adsorption energies of −0.85, −0.83, −0.58, and −0.31 eV per hydrogen molecule. No evidence for metal clustering in the ideal circumstances and the hydrogen storage capacity is expected to be as large as 8.9 wt%. While the desorption activation barriers of the complexes nH2NiC60 (n = 1, 2) are outside the desirable energy window recommended by the department of energy for practical applications (–0.2 to –0.6 eV), the desorption activation barriers of the complexes nH2NiC60 (n = 3, 4) are inside this window. The irreversible 2H2 + NiC60 and reversible 3H2 + NiC60 interactions are characterised in terms of several theoretical parameters such as: (1) densities of states and projected densities of states, (2) pairwise and non-pairwise additivity, (3) infrared, Raman, and proton magnetic resonance spectra, (4) electrophilicity, and (5) statistical thermodynamic stability." @default.
• W2038119308 created "2016-06-24" @default.
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• W2038119308 date "2014-06-23" @default.
• W2038119308 modified "2023-10-13" @default.
• W2038119308 title "Theoretical characterisation of irreversible and reversible hydrogen storage reactions on Ni-doped C₆₀fullerene" @default.
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• W2038119308 doi "https://doi.org/10.1080/00268976.2014.928754" @default.
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