Abstract
This study is devoted to the hydrogenation of the volleyballene (Sc20C60) compound. It is determined that up to 70 H atoms can be adsorbed on the volleyballene structure and its hydrogenated structure (Sc20C60H70) holds a 1.1 eV highest occupied molecular orbital–lowest unoccupied molecular orbital gap value. The new structure is comprised by scandium atoms forming part of the framework, which avoids their clustering and enhances the H2 uptake. Worthy of note is a calculated H2 uptake capacity of 4.20 wt %, with a calculated −0.11 eV/H2 adsorption energy value. Moreover, calculated thermodynamic properties such as enthalpy (negative sign) and entropy (positive sign) assure that the hydrogenation reaction of volleyballene can be obtained at ambient temperature. The calculated infrared and Raman spectra do not feature imaginary frequencies attesting the experimental convenience of the predicted Sc20C60H70 cluster.
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