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- W1973668139 abstract "Hydrogen storage reactions on Pd-doped C60 fullerene are investigated by using the state-of-the-art density functional theory calculations. The Pd atom prefers to bind at the bridge site between two hexagonal rings, and can bind up to four hydrogen molecules with average adsorption energies of 0.61, 0.45, 0.32, and 0.21 eV per hydrogen molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.8 wt%. While the desorption activation barriers of the complexes nH2 + Pd–C60 with n = 1 are outside the department of energy (DOE) domain (−0.2 to −0.6 eV), the desorption activation barriers of the complexes nH2 + Pd–C60 with n = 2–4 are inside this domain. While the interaction of 1H2 with Pd + C60 is irreversible at 459 K, the interaction of 2H2 with Pd + C60 is reversible at 529 K. The hydrogen storage of the irreversible 1H2 + Pd–C60 and reversible 2H2 + Pd–C60 interactions are characterised in terms of densities of states, infrared, Raman, and proton magnetic resonance spectra, electrophilicity, and statistical thermodynamic stability." @default.
- W1973668139 created "2016-06-24" @default.
- W1973668139 creator A5055759404 @default.
- W1973668139 date "2015-04-28" @default.
- W1973668139 modified "2023-10-11" @default.
- W1973668139 title "DFT study of hydrogen storage in Pd-decorated C<sub>60</sub>fullerene" @default.
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- W1973668139 doi "https://doi.org/10.1080/00268976.2015.1039090" @default.
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