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Title
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A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene
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Type
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JournalPaper
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Keywords
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C48B12; DFT; methane storage; boron-doping; adsorption
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Abstract
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The adsorption and storage of methane (CH4) on Sc-decorated boron-rich C48B12 fullerene are studied using first-principles computations. Sc atoms are found to be preferentially deposited on the hexagonal holes of C48B12 with a high binding energy. The C48B12 fullerene covered with six Sc atoms may hold up to 24 CH4 molecules with a gravimetric density of 39 wt% and an average adsorption energy of -0.41 eV/CH4. The obtained gravimetric density is close to the target set by US Department of Energy. Our calculations showed that Sc-decorated C48B12 is an ideal material for methane storage.
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Researchers
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(Third Researcher), Mehdi D. Esrafili (Second Researcher), Parisa Mousavian (First Researcher)
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